Crystallography Open Database

Result : There are 163 entries in the selection

You can download the COD numbers of the selection as a text file

You can download all files as a single ZIP archive

Searching journal of publication like 'ACS Catalysis' volume of publication is 7

COD ID: 4513994
CIF file Formula: - C46 H52 Cu2 N10 -
Comments: Trose, Michael; Lazreg, Faïma; Chang, Tao; Nahra, Fady; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J. Neutral Dinuclear Copper(I)-NHC Complexes: Synthesis and Application in the Hydrosilylation of Ketones ACS Catalysis 7(1) (2017) 238
Space group: P 21 21 21
Cell volume: 6112
Cell parameters: 15.431; 16.964; 23.348; 90; 90; 90;  

COD ID: 4513999
CIF file Formula: - C25 H39 Cl F3 Ir N O3 P S -
Comments: Celaje, Jeff Joseph A.; Zhang, Xingyue; Zhang, Forrest; Kam, Lisa; Herron, Jessica R.; Williams, Travis J. A Base and Solvent-Free Ruthenium-Catalyzed Alkylation of Amines ACS Catalysis 7(2) (2017) 1136
Space group: P 1 21/c 1
Cell volume: 2820
Cell parameters: 8.1455; 16.5588; 20.962; 90; 94.132; 90;  

COD ID: 4514008
CIF file Formula: - C17 H24 N O3 S -
Comments: Feng, Jian-Jun; Zhang, Junliang Rhodium-Catalyzed Stereoselective Intramolecular Tandem Reaction of Vinyloxiranes with Alkynes: Atom- and Step-Economical Synthesis of Multifunctional Mono-, Bi-, and Tricyclic Compounds ACS Catalysis 7(3) (2017) 1533
Space group: P 1 21 1
Cell volume: 1685.85
Cell parameters: 9.0973; 8.2011; 22.9008; 90; 99.357; 90;  

COD ID: 4514010
CIF file Formula: - C54 H46 Al F15 N3 O Re -
Comments: Lambic, Nikola S.; Sommer, Roger D.; Ison, Elon A. Tuning Catalytic Activity in the Hydrogenation of Unactivated Olefins with Transition-Metal Oxos as the Lewis Base Component of Frustrated Lewis Pairs ACS Catalysis 7(2) (2017) 1170
Space group: P -1
Cell volume: 2556.2
Cell parameters: 12.546; 14.078; 17.037; 67.591; 72.379; 69.555;  

COD ID: 4514011
CIF file Formula: - C37.5 H47 Cl N3 O Re -
Comments: Lambic, Nikola S.; Sommer, Roger D.; Ison, Elon A. Tuning Catalytic Activity in the Hydrogenation of Unactivated Olefins with Transition-Metal Oxos as the Lewis Base Component of Frustrated Lewis Pairs ACS Catalysis 7(2) (2017) 1170
Space group: P 1 21/n 1
Cell volume: 3470.4
Cell parameters: 15.6648; 13.4862; 17.082; 90; 105.914; 90;  

COD ID: 4514012
CIF file Formula: - C28 H27 N3 O8 S2 -
Comments: Rivinoja, Daniel J.; Gee, Yi Sing; Gardiner, Michael G.; Ryan, John H.; Hyland, Christopher J. T. The Diastereoselective Synthesis of Pyrroloindolines by Pd-Catalyzed Dearomative Cycloaddition of 1-Tosyl-2-vinylaziridine to 3-Nitroindoles ACS Catalysis 7(2) (2017) 1053
Space group: C 1 c 1
Cell volume: 2826.8
Cell parameters: 16.946; 13.855; 12.2464; 90; 100.543; 90;  

COD ID: 4514013
CIF file Formula: - C25 H24 O3 -
Comments: James, Jinju; Guiry, Patrick J. Highly Enantioselective Construction of Sterically Hindered α-Allyl-α-Aryl Lactones via Palladium-Catalyzed Decarboxylative Asymmetric Allylic Alkylation ACS Catalysis 7(2) (2017) 1397
Space group: P 21 21 21
Cell volume: 1929.86
Cell parameters: 6.72474; 16.401; 17.4977; 90; 90; 90;  

COD ID: 4514014
CIF file Formula: - C16 H13 Au Cl5 N O2 -
Comments: Tomás-Mendivil, Eder; Heinrich, Clément F.; Ortuno, Jean-Claude; Starck, Jérôme; Michelet, Véronique Gold-Catalyzed Access to 1H-Isochromenes: Reaction Development and Mechanistic Insight ACS Catalysis 7(1) (2017) 380
Space group: P -1
Cell volume: 955.4
Cell parameters: 8.2785; 8.9703; 14.5673; 76.336; 87.282; 65.557;  

COD ID: 4514015
CIF file Formula: - C17 H19 F3 I N O3 -
Comments: Shen, Yangyang; Cornella, Josep; Juliá-Hernández, Francisco; Martin, Ruben Visible-Light-Promoted Atom Transfer Radical Cyclization of Unactivated Alkyl Iodides ACS Catalysis 7(1) (2017) 409
Space group: C 1 2/c 1
Cell volume: 3641.99
Cell parameters: 47.1143; 4.86847; 16.0241; 90; 97.7446; 90;  

COD ID: 4514016
CIF file Formula: - C46 H56 Cu2 N10 -
Comments: Trose, Michael; Lazreg, Faïma; Chang, Tao; Nahra, Fady; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J. Neutral Dinuclear Copper(I)-NHC Complexes: Synthesis and Application in the Hydrosilylation of Ketones ACS Catalysis 7(1) (2017) 238
Space group: P 1 21/c 1
Cell volume: 2164.5
Cell parameters: 11.3017; 13.5088; 14.966; 90; 108.686; 90;  

COD ID: 4514017
CIF file Formula: - C35 H54 Cl2 Cu2 N10 -
Comments: Trose, Michael; Lazreg, Faïma; Chang, Tao; Nahra, Fady; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J. Neutral Dinuclear Copper(I)-NHC Complexes: Synthesis and Application in the Hydrosilylation of Ketones ACS Catalysis 7(1) (2017) 238
Space group: I 41/a
Cell volume: 9075.8
Cell parameters: 20.4817; 20.4817; 21.6349; 90; 90; 90;  

COD ID: 4514023
CIF file Formula: - C78 H65 Cl F6 P5 Pd3 Sb -
Comments: Fu, Fangyu; Xiang, Ji; Cheng, Hao; Cheng, Longjiu; Chong, Hanbao; Wang, Shuxin; Li, Peng; Wei, Shiqiang; Zhu, Manzhou; Li, Yadong A Robust and Efficient Pd3 Cluster Catalyst for the Suzuki Reaction and Its Odd Mechanism ACS Catalysis 7(3) (2017) 1860
Space group: P 1 21/c 1
Cell volume: 7168.2
Cell parameters: 15.3747; 16.9302; 27.578; 90; 93.07; 90;  

COD ID: 4514024
CIF file Formula: - C94 H118 Ge2 N2 O Si2 -
Comments: Hadlington, Terrance J.; Kefalidis, Christos E.; Maron, Laurent; Jones, Cameron Efficient Reduction of Carbon Dioxide to Methanol Equivalents Catalyzed by Two-Coordinate Amido‒Germanium(II) and −Tin(II) Hydride Complexes ACS Catalysis 7(3) (2017) 1853
Space group: C 1 2/c 1
Cell volume: 8308
Cell parameters: 24.283; 21.152; 17.759; 90; 114.38; 90;  

COD ID: 4514025
CIF file Formula: - C52 H69 B N O3.5 Si Sn -
Comments: Hadlington, Terrance J.; Kefalidis, Christos E.; Maron, Laurent; Jones, Cameron Efficient Reduction of Carbon Dioxide to Methanol Equivalents Catalyzed by Two-Coordinate Amido‒Germanium(II) and −Tin(II) Hydride Complexes ACS Catalysis 7(3) (2017) 1853
Space group: P -1
Cell volume: 2439.63
Cell parameters: 10.1191; 12.9066; 18.7646; 88.763; 86.92; 85.612;  

COD ID: 4514026
CIF file Formula: - C45 H53 N O2 Si Sn -
Comments: Hadlington, Terrance J.; Kefalidis, Christos E.; Maron, Laurent; Jones, Cameron Efficient Reduction of Carbon Dioxide to Methanol Equivalents Catalyzed by Two-Coordinate Amido‒Germanium(II) and −Tin(II) Hydride Complexes ACS Catalysis 7(3) (2017) 1853
Space group: P -1
Cell volume: 1976.4
Cell parameters: 9.99; 11.36; 18.89; 86.59; 85.63; 67.69;  

COD ID: 4514027
CIF file Formula: - C15 H23 N3 O3 -
Comments: Bai, He-Yuan; Ma, Zhi-Gang; Yi, Min; Lin, Jun-Bing; Zhang, Shu-Yu Palladium-Catalyzed Direct Intermolecular Amination of Unactivated Methylene C(sp3)‒H Bonds with Azodiformates via Bidentate-Chelation Assistance ACS Catalysis 7(3) (2017) 2042
Space group: P b c a
Cell volume: 3273.3
Cell parameters: 16.5344; 9.4279; 20.9981; 90; 90; 90;  

COD ID: 4514028
CIF file Formula: - C56.25 H50.5 F12 N10 O4.75 P2 Ru2 -
Comments: Odrobina, Jann; Scholz, Julius; Pannwitz, Andrea; Francàs, Laia; Dechert, Sebastian; Llobet, Antoni; Jooss, Christian; Meyer, Franc Backbone Immobilization of the Bis(bipyridyl)pyrazolate Diruthenium Catalyst for Electrochemical Water Oxidation ACS Catalysis 7(3) (2017) 2116
Space group: C 1 2/c 1
Cell volume: 12367.7
Cell parameters: 23.6464; 24.1857; 24.249; 90; 116.899; 90;  

COD ID: 4514029
CIF file Formula: - C61 H60 F12 N10 O7 P2 Ru2 -
Comments: Odrobina, Jann; Scholz, Julius; Pannwitz, Andrea; Francàs, Laia; Dechert, Sebastian; Llobet, Antoni; Jooss, Christian; Meyer, Franc Backbone Immobilization of the Bis(bipyridyl)pyrazolate Diruthenium Catalyst for Electrochemical Water Oxidation ACS Catalysis 7(3) (2017) 2116
Space group: C 1 2/c 1
Cell volume: 6550.1
Cell parameters: 18.7376; 22.1944; 15.7519; 90; 90.788; 90;  

COD ID: 4514030
CIF file Formula: - C42 H36 F2 Fe Ni P2 S -
Comments: Kalvet, Indrek; Guo, Qianqian; Tizzard, Graham J.; Schoenebeck, Franziska When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides. ACS catalysis 7(3) (2017) 2126-2132
Space group: P -1
Cell volume: 1796.3
Cell parameters: 11.2326; 11.336; 16.1197; 78.107; 72.51; 67.279;  

COD ID: 4514031
CIF file Formula: - C40 H34 Fe I2 Ni P2 -
Comments: Kalvet, Indrek; Guo, Qianqian; Tizzard, Graham J.; Schoenebeck, Franziska When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides. ACS catalysis 7(3) (2017) 2126-2132
Space group: P -1
Cell volume: 1802.83
Cell parameters: 8.9532; 10.0303; 20.4331; 91.917; 99.127; 94.971;  

COD ID: 4514037
CIF file Formula: - C54.5 H45 Ag4 Cl5 O10 -
Comments: Zhou, Zhen; He, Cheng; Yang, Lu; Wang, Yefei; Liu, Tao; Duan, Chunying Alkyne Activation by a Porous Silver Coordination Polymer for Heterogeneous Catalysis of Carbon Dioxide Cycloaddition ACS Catalysis 7(3) (2017) 2248
Space group: P 1 21/n 1
Cell volume: 5448.6
Cell parameters: 11.2473; 18.5148; 26.3786; 90; 97.2988; 90;  

COD ID: 4514038
CIF file Formula: - C15 H12 Ag2 O6 -
Comments: Zhou, Zhen; He, Cheng; Yang, Lu; Wang, Yefei; Liu, Tao; Duan, Chunying Alkyne Activation by a Porous Silver Coordination Polymer for Heterogeneous Catalysis of Carbon Dioxide Cycloaddition ACS Catalysis 7(3) (2017) 2248
Space group: C 1 2/c 1
Cell volume: 5567.7
Cell parameters: 26.064; 19.397; 11.0996; 90; 97.166; 90;  

COD ID: 4514040
CIF file Formula: - C24 H18 Cl6 N O5 V -
Comments: Miceli, Claudia; Rintjema, Jeroen; Martin, Eddy; Escudero-Adán, Eduardo C.; Zonta, Cristiano; Licini, Giulia; Kleij, Arjan W. Vanadium(V) Catalysts with High Activity for the Coupling of Epoxides and CO2: Characterization of a Putative Catalytic Intermediate ACS Catalysis 7(4) (2017) 2367
Space group: P 1 21 1
Cell volume: 1298.44
Cell parameters: 7.20833; 12.3392; 14.6278; 90; 93.647; 90;  

COD ID: 4514041
CIF file Formula: - C24 H17 Cl7 N O5 V -
Comments: Miceli, Claudia; Rintjema, Jeroen; Martin, Eddy; Escudero-Adán, Eduardo C.; Zonta, Cristiano; Licini, Giulia; Kleij, Arjan W. Vanadium(V) Catalysts with High Activity for the Coupling of Epoxides and CO2: Characterization of a Putative Catalytic Intermediate ACS Catalysis 7(4) (2017) 2367
Space group: P 1 21/c 1
Cell volume: 2658.8
Cell parameters: 7.1728; 13.0626; 28.541; 90; 96.136; 90;  

COD ID: 4514051
CIF file Formula: - C44 H30 F5 N2 P -
Comments: Paioti, Paulo H. S.; Abboud, Khalil A.; Aponick, Aaron Incorporation of Axial Chirality into Phosphino-Imidazoline Ligands for Enantioselective Catalysis ACS Catalysis 7(3) (2017) 2133
Space group: P 1 21 1
Cell volume: 7086.3
Cell parameters: 12.37; 45.6483; 12.6634; 90; 97.6938; 90;  

COD ID: 4514052
CIF file Formula: - C78 H65 Br0.69 Cl0.31 F6 P5 Pd3 Sb -
Comments: Fu, Fangyu; Xiang, Ji; Cheng, Hao; Cheng, Longjiu; Chong, Hanbao; Wang, Shuxin; Li, Peng; Wei, Shiqiang; Zhu, Manzhou; Li, Yadong A Robust and Efficient Pd3 Cluster Catalyst for the Suzuki Reaction and Its Odd Mechanism ACS Catalysis 7(3) (2017) 1860
Space group: P 1 21/c 1
Cell volume: 7199
Cell parameters: 15.3662; 16.9466; 27.676; 90; 92.693; 90;  

COD ID: 4514053
CIF file Formula: - C50 H64 B Ge N O3 Si -
Comments: Hadlington, Terrance J.; Kefalidis, Christos E.; Maron, Laurent; Jones, Cameron Efficient Reduction of Carbon Dioxide to Methanol Equivalents Catalyzed by Two-Coordinate Amido‒Germanium(II) and −Tin(II) Hydride Complexes ACS Catalysis 7(3) (2017) 1853
Space group: P -1
Cell volume: 2235.3
Cell parameters: 9.93; 14.88; 15.29; 91; 91.6; 98.1;  

COD ID: 4514054
CIF file Formula: - C101 H134 Ge2 N2 O2 Si2 -
Comments: Hadlington, Terrance J.; Kefalidis, Christos E.; Maron, Laurent; Jones, Cameron Efficient Reduction of Carbon Dioxide to Methanol Equivalents Catalyzed by Two-Coordinate Amido‒Germanium(II) and −Tin(II) Hydride Complexes ACS Catalysis 7(3) (2017) 1853
Space group: C 1 2/c 1
Cell volume: 10449.4
Cell parameters: 31.052; 19.593; 17.8613; 90; 105.933; 90;  

COD ID: 4514055
CIF file Formula: - C38 H36 N2 O5 S2 -
Comments: Feng, Jian-Jun; Zhang, Junliang Rhodium-Catalyzed Stereoselective Intramolecular Tandem Reaction of Vinyloxiranes with Alkynes: Atom- and Step-Economical Synthesis of Multifunctional Mono-, Bi-, and Tricyclic Compounds ACS Catalysis 7(3) (2017) 1533
Space group: P 21 21 21
Cell volume: 3903.6
Cell parameters: 10.9061; 12.6404; 28.3159; 90; 90; 90;  

COD ID: 4514056
CIF file Formula: - C17 H21 N O3 S -
Comments: Feng, Jian-Jun; Zhang, Junliang Rhodium-Catalyzed Stereoselective Intramolecular Tandem Reaction of Vinyloxiranes with Alkynes: Atom- and Step-Economical Synthesis of Multifunctional Mono-, Bi-, and Tricyclic Compounds ACS Catalysis 7(3) (2017) 1533
Space group: P 21 21 21
Cell volume: 1724.17
Cell parameters: 8.1166; 13.77; 15.4267; 90; 90; 90;  

COD ID: 4514057
CIF file Formula: - C25 H44 Mn N O3 P2 -
Comments: Nguyen, Duc Hanh; Trivelli, Xavier; Capet, Frédéric; Paul, Jean-François; Dumeignil, Franck; Gauvin, Régis M. Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding ACS Catalysis 7(3) (2017) 2022
Space group: P n a 21
Cell volume: 2715.3
Cell parameters: 30.3732; 11.6836; 7.6516; 90; 90; 90;  

COD ID: 4514058
CIF file Formula: - C18 H41 B Mn N O2 P2 -
Comments: Nguyen, Duc Hanh; Trivelli, Xavier; Capet, Frédéric; Paul, Jean-François; Dumeignil, Franck; Gauvin, Régis M. Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding ACS Catalysis 7(3) (2017) 2022
Space group: P b c a
Cell volume: 4806
Cell parameters: 17.2037; 14.6522; 19.066; 90; 90; 90;  

COD ID: 4514059
CIF file Formula: - C18 H38 Mn N O2 P2 -
Comments: Nguyen, Duc Hanh; Trivelli, Xavier; Capet, Frédéric; Paul, Jean-François; Dumeignil, Franck; Gauvin, Régis M. Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding ACS Catalysis 7(3) (2017) 2022
Space group: P 1 21/c 1
Cell volume: 2127.9
Cell parameters: 10.6335; 14.5777; 13.8441; 90; 97.449; 90;  

COD ID: 4514060
CIF file Formula: - C40 H34 Br Fe Ni P2 -
Comments: Kalvet, Indrek; Guo, Qianqian; Tizzard, Graham J.; Schoenebeck, Franziska When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides. ACS catalysis 7(3) (2017) 2126-2132
Space group: P -1
Cell volume: 1699.9
Cell parameters: 9.6075; 10.9191; 17.624; 96.565; 105.405; 103.759;  

COD ID: 4514061
CIF file Formula: - C72 H64 Fe2 I2 Ni2 O P4 -
Comments: Kalvet, Indrek; Guo, Qianqian; Tizzard, Graham J.; Schoenebeck, Franziska When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides. ACS catalysis 7(3) (2017) 2126-2132
Space group: C 1 2/c 1
Cell volume: 6338.4
Cell parameters: 23.6771; 13.9547; 19.1841; 90; 90.394; 90;  

COD ID: 4514062
CIF file Formula: - C18 H17 N O2 -
Comments: Wu, Xiaowei; Wang, Bao; Zhou, Shengbin; Zhou, Yu; Liu, Hong Ruthenium-Catalyzed Redox-Neutral [4 + 1] Annulation of Benzamides and Propargyl Alcohols via C‒H Bond Activation ACS Catalysis 7(4) (2017) 2494
Space group: P -1
Cell volume: 718.16
Cell parameters: 7.3719; 8.0356; 12.4786; 82.255; 78.93; 86.099;  

COD ID: 4514063
CIF file Formula: - C30 H64 Br2 P2 Pd2 -
Comments: Hu, Huaiyuan; Qu, Fengrui; Gerlach, Deidra L.; Shaughnessy, Kevin H. Mechanistic Study of the Role of Substrate Steric Effects and Aniline Inhibition on the Bis(trineopentylphosphine)palladium(0)-Catalyzed Arylation of Aniline Derivatives ACS Catalysis 7(4) (2017) 2516
Space group: P 1 21/c 1
Cell volume: 3855
Cell parameters: 14.191; 14.4097; 18.8529; 90; 90.638; 90;  

COD ID: 4514064
CIF file Formula: - C48 H88 Br2 Cl4 P2 Pd2 -
Comments: Hu, Huaiyuan; Qu, Fengrui; Gerlach, Deidra L.; Shaughnessy, Kevin H. Mechanistic Study of the Role of Substrate Steric Effects and Aniline Inhibition on the Bis(trineopentylphosphine)palladium(0)-Catalyzed Arylation of Aniline Derivatives ACS Catalysis 7(4) (2017) 2516
Space group: P -1
Cell volume: 1446.66
Cell parameters: 9.5914; 12.2401; 13.6152; 114.515; 94.093; 92.143;  

COD ID: 4514071
CIF file Formula: - C25 H19 Br N2 O2 -
Comments: Wang, Shoulei; Izquierdo, Javier; Rodríguez-Escrich, Carles; Pericàs, Miquel A. Asymmetric [4 + 2] Annulation Reactions Catalyzed by a Robust, Immobilized Isothiourea ACS Catalysis 7(4) (2017) 2780
Space group: P 21 21 21
Cell volume: 4110.8
Cell parameters: 9.5611; 9.7674; 44.019; 90; 90; 90;  

COD ID: 4514072
CIF file Formula: - C24 H17 N O2 S -
Comments: Wang, Shoulei; Izquierdo, Javier; Rodríguez-Escrich, Carles; Pericàs, Miquel A. Asymmetric [4 + 2] Annulation Reactions Catalyzed by a Robust, Immobilized Isothiourea ACS Catalysis 7(4) (2017) 2780
Space group: P 21 21 21
Cell volume: 1893.3
Cell parameters: 6.2831; 10.506; 28.682; 90; 90; 90;  

COD ID: 4514080
CIF file Formula: - C38 H52 N2 O2 Pd -
Comments: Kim, Jaewoon; Hong, Soon Hyeok Ligand-Promoted Direct C‒H Arylation of Simple Arenes: Evidence for a Cooperative Bimetallic Mechanism ACS Catalysis 7(5) (2017) 3336
Space group: P 1 21/c 1
Cell volume: 3487.57
Cell parameters: 12.47076; 21.63215; 13.10657; 90; 99.47; 90;  

COD ID: 4514083
CIF file Formula: - C28 H29 N O3 -
Comments: Esguerra, Kenneth Virgel N.; Lumb, Jean-Philip A Bioinspired Catalytic Aerobic Functionalization of Phenols: Regioselective Construction of Aromatic C‒N and C‒O Bonds ACS Catalysis 7(5) (2017) 3477
Space group: P -1
Cell volume: 1128.8
Cell parameters: 6.3295; 12.336; 14.619; 90.792; 95.813; 96.114;  

COD ID: 4514084
CIF file Formula: - C33 H25 N O4 -
Comments: Esguerra, Kenneth Virgel N.; Lumb, Jean-Philip A Bioinspired Catalytic Aerobic Functionalization of Phenols: Regioselective Construction of Aromatic C‒N and C‒O Bonds ACS Catalysis 7(5) (2017) 3477
Space group: P -1
Cell volume: 2458.84
Cell parameters: 9.7185; 15.9184; 15.9702; 88.541; 87.598; 85.097;  

COD ID: 4514085
CIF file Formula: - C34 H23 F2 N O5 -
Comments: Esguerra, Kenneth Virgel N.; Lumb, Jean-Philip A Bioinspired Catalytic Aerobic Functionalization of Phenols: Regioselective Construction of Aromatic C‒N and C‒O Bonds ACS Catalysis 7(5) (2017) 3477
Space group: P 1 21 1
Cell volume: 2563.2
Cell parameters: 10.0098; 19.235; 13.3175; 90; 91.572; 90;  

COD ID: 4514090
CIF file Formula: - C25 H19 N O2 -
Comments: Herlé, Bart; Holstein, Philipp M.; Echavarren, Antonio M. Stereoselective cis-Vinylcyclopropanation via a Gold(I)-Catalyzed Retro-Buchner Reaction under Mild Conditions. ACS catalysis 7(5) (2017) 3668-3675
Space group: P 1 21/c 1
Cell volume: 1810.56
Cell parameters: 4.88608; 39.9585; 9.27521; 90; 91.1105; 90;  

COD ID: 4514091
CIF file Formula: - C25 H19 N O2 -
Comments: Herlé, Bart; Holstein, Philipp M.; Echavarren, Antonio M. Stereoselective cis-Vinylcyclopropanation via a Gold(I)-Catalyzed Retro-Buchner Reaction under Mild Conditions. ACS catalysis 7(5) (2017) 3668-3675
Space group: P -1
Cell volume: 1850.88
Cell parameters: 9.8574; 10.5363; 19.098; 83.974; 85.964; 69.875;  

COD ID: 4514096
CIF file Formula: - C12 H10 O5 -
Comments: Ji, Jie; Lin, Lili; Tang, Qiong; Kang, Tengfei; Liu, Xiaohua; Feng, Xiaoming Highly Efficient Asymmetric Synthesis of Chiral γ-Alkenyl Butenolides Catalyzed by Chiral N,N′-Dioxide‒Scandium(III) Complexes ACS Catalysis 7(6) (2017) 3763
Space group: P 21 21 21
Cell volume: 1099.74
Cell parameters: 5.9658; 6.8587; 26.877; 90; 90; 90;  

COD ID: 4514100
CIF file Formula: - C60 H54 F18 N12 O4 P3 Ru2 -
Comments: Fan, Ting; Duan, Lele; Huang, Ping; Chen, Hong; Daniel, Quentin; Ahlquist, Mårten S. G.; Sun, Licheng The Ru-tpc Water Oxidation Catalyst and Beyond: Water Nucleophilic Attack Pathway versus Radical Coupling Pathway ACS Catalysis 7(4) (2017) 2956
Space group: P -1
Cell volume: 2222
Cell parameters: 13.578; 13.579; 13.733; 91.45; 100.63; 115.95;  

COD ID: 4514101
CIF file Formula: - C21 H39 Cl2 Co N P2 -
Comments: Daw, Prosenjit; Chakraborty, Subrata; Leitus, Gregory; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David Selective N-Formylation of Amines with H2 and CO2 Catalyzed by Cobalt Pincer Complexes ACS Catalysis 7(4) (2017) 2500
Space group: P -1
Cell volume: 1246.6
Cell parameters: 8.2698; 10.9458; 14.8705; 98.19; 90.641; 110.333;  

COD ID: 4514102
CIF file Formula: - C21 H39 Cl Co N P2 -
Comments: Daw, Prosenjit; Chakraborty, Subrata; Leitus, Gregory; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David Selective N-Formylation of Amines with H2 and CO2 Catalyzed by Cobalt Pincer Complexes ACS Catalysis 7(4) (2017) 2500
Space group: P 1 21/c 1
Cell volume: 2357
Cell parameters: 14.2619; 8.3444; 19.9331; 90; 96.477; 90;  

COD ID: 4514103
CIF file Formula: - C50 H40 Cl N3 O P2 Ru -
Comments: Sarbajna, Abir; Dutta, Indranil; Daw, Prosenjit; Dinda, Shrabani; Rahaman, S. M. Wahidur; Sarkar, Abheek; Bera, Jitendra K. Catalytic Conversion of Alcohols to Carboxylic Acid Salts and Hydrogen with Alkaline Water ACS Catalysis 7(4) (2017) 2786
Space group: P n m a
Cell volume: 4512.9
Cell parameters: 18.5484; 15.0463; 16.1704; 90; 90; 90;  

COD ID: 4514104
CIF file Formula: - C54 H47 Cl5 N4 O P2 Ru -
Comments: Sarbajna, Abir; Dutta, Indranil; Daw, Prosenjit; Dinda, Shrabani; Rahaman, S. M. Wahidur; Sarkar, Abheek; Bera, Jitendra K. Catalytic Conversion of Alcohols to Carboxylic Acid Salts and Hydrogen with Alkaline Water ACS Catalysis 7(4) (2017) 2786
Space group: P 1 21/c 1
Cell volume: 5677.1
Cell parameters: 14.2935; 18.4185; 22.7313; 90; 108.44; 90;  

COD ID: 4514105
CIF file Formula: - C59 H49 Cl5 N4 O2 P2 Ru2 -
Comments: Sarbajna, Abir; Dutta, Indranil; Daw, Prosenjit; Dinda, Shrabani; Rahaman, S. M. Wahidur; Sarkar, Abheek; Bera, Jitendra K. Catalytic Conversion of Alcohols to Carboxylic Acid Salts and Hydrogen with Alkaline Water ACS Catalysis 7(4) (2017) 2786
Space group: P -1
Cell volume: 2956.9
Cell parameters: 11.8324; 14.2246; 18.611; 86.239; 84.443; 71.637;  

COD ID: 4514106
CIF file Formula: - C29 H20 F3 N5 O6 Ru S -
Comments: Kagalwala, Husain N.; Tong, Lianpeng; Zong, Ruifa; Kohler, Lars; Ahlquist, Mårten S. G.; Fan, Ting; Gagnon, Kevin J.; Thummel, Randolph P. Evidence for Oxidative Decay of a Ru-Bound Ligand during Catalyzed Water Oxidation ACS Catalysis 7(4) (2017) 2607
Space group: P -1
Cell volume: 1354.52
Cell parameters: 8.4166; 11.03; 16.025; 84.085; 76.9; 69.246;  

COD ID: 4514107
CIF file Formula: - C13 H15 N O4 -
Comments: Tukhvatshin, Rinat S.; Kucherenko, Alexander S.; Nelyubina, Yulia V.; Zlotin, Sergei G. Tertiary Amine-Derived Ionic Liquid-Supported Squaramide as a Recyclable Organocatalyst for Noncovalent “On Water” Catalysis ACS Catalysis 7(4) (2017) 2981
Space group: P 21 21 21
Cell volume: 1261.63
Cell parameters: 8.8677; 10.0871; 14.1044; 90; 90; 90;  

COD ID: 4514108
CIF file Formula: - C13 H8 Br Mn N2 O5 -
Comments: Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R. Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide ACS Catalysis 7(6) (2017) 3864
Space group: P b a m
Cell volume: 2926.3
Cell parameters: 17.7576; 12.9229; 12.7518; 90; 90; 90;  

COD ID: 4514109
CIF file Formula: - C15 H12 Br Mn N2 O5 -
Comments: Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R. Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide ACS Catalysis 7(6) (2017) 3864
Space group: P 1 21/n 1
Cell volume: 1599.44
Cell parameters: 8.1795; 16.3907; 11.9305; 90; 90.478; 90;  

COD ID: 4514110
CIF file Formula: - C13 H10 Br Mn N4 O3 -
Comments: Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R. Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide ACS Catalysis 7(6) (2017) 3864
Space group: P 1 21/n 1
Cell volume: 1461.62
Cell parameters: 7.5829; 9.6475; 20.0238; 90; 93.812; 90;  

COD ID: 4514111
CIF file Formula: - C16 H11 F3 Mn N3 O8 S -
Comments: Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R. Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide ACS Catalysis 7(6) (2017) 3864
Space group: P -1
Cell volume: 1976.5
Cell parameters: 8.9121; 12.7125; 17.6682; 84.4838; 86.3815; 83.4002;  

COD ID: 4514112
CIF file Formula: - C18 H15 F3 Mn N3 O8 S -
Comments: Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R. Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide ACS Catalysis 7(6) (2017) 3864
Space group: P 1 21/c 1
Cell volume: 2161.84
Cell parameters: 8.19264; 11.4621; 23.0399; 90; 92.2861; 90;  

COD ID: 4514115
CIF file Formula: - C44 H61 N O10 S Si -
Comments: Liao, Yuting; Zhou, Baixin; Xia, Yong; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming Asymmetric [3 + 2] Cycloaddition of 2,2′-Diester Aziridines To Synthesize Pyrrolidine Derivatives ACS Catalysis 7(6) (2017) 3934
Space group: P 1 21 1
Cell volume: 2225.92
Cell parameters: 9.04501; 9.77593; 25.19795; 90; 92.5278; 90;  

COD ID: 4514118
CIF file Formula: - C20 H24 Cl N O2 S -
Comments: Zhang, Hongwei; Muñiz, Kilian Selective Piperidine Synthesis Exploiting Iodine-Catalyzed Csp3‒H Amination under Visible Light ACS Catalysis 7(6) (2017) 4122
Space group: P 1 21/c 1
Cell volume: 1881.53
Cell parameters: 9.5931; 12.8055; 15.6673; 90; 102.15; 90;  

COD ID: 4514119
CIF file Formula: - C19 H22 N2 O4 S -
Comments: Zhang, Hongwei; Muñiz, Kilian Selective Piperidine Synthesis Exploiting Iodine-Catalyzed Csp3‒H Amination under Visible Light ACS Catalysis 7(6) (2017) 4122
Space group: P b c n
Cell volume: 3633.9
Cell parameters: 16.4786; 7.779; 28.3488; 90; 90; 90;  

COD ID: 4514120
CIF file Formula: - C25 H18 -
Comments: Yu, Liu-Zhu; Wei, Yin; Shi, Min Synthesis of Polysubstituted Polycyclic Aromatic Hydrocarbons by Gold-Catalyzed Cyclization‒Oxidation of Alkylidenecyclopropane-Containing 1,5-Enynes ACS Catalysis 7(7) (2017) 4242
Space group: P 1 21/c 1
Cell volume: 1677.6
Cell parameters: 13.316; 20.47; 6.2779; 90; 101.369; 90;  

COD ID: 4514121
CIF file Formula: - C24 H17 Cl O -
Comments: Yu, Liu-Zhu; Wei, Yin; Shi, Min Synthesis of Polysubstituted Polycyclic Aromatic Hydrocarbons by Gold-Catalyzed Cyclization‒Oxidation of Alkylidenecyclopropane-Containing 1,5-Enynes ACS Catalysis 7(7) (2017) 4242
Space group: P -1
Cell volume: 929.8
Cell parameters: 9.3854; 9.6615; 11.064; 87.814; 68.304; 85.999;  

COD ID: 4514122
CIF file Formula: - C22 H16 S -
Comments: Yu, Liu-Zhu; Wei, Yin; Shi, Min Synthesis of Polysubstituted Polycyclic Aromatic Hydrocarbons by Gold-Catalyzed Cyclization‒Oxidation of Alkylidenecyclopropane-Containing 1,5-Enynes ACS Catalysis 7(7) (2017) 4242
Space group: P -1
Cell volume: 1580.6
Cell parameters: 4.9712; 11.992; 27.578; 79.676; 84.855; 78.156;  

COD ID: 4514136
CIF file Formula: - C19 H27 Cl N3 O P Ru -
Comments: Li, Huaifeng; Wang, Yuan; Lai, Zhiping; Huang, Kuo-Wei Selective Catalytic Hydrogenation of Arenols by a Well-Defined Complex of Ruthenium and Phosphorus‒Nitrogen PN3‒Pincer Ligand Containing a Phenanthroline Backbone ACS Catalysis 7(7) (2017) 4446
Space group: P b c a
Cell volume: 4235.84
Cell parameters: 8.539; 15.0653; 32.9272; 90; 90; 90;  

COD ID: 4514137
CIF file Formula: - C22 H31 Cl N3 O2 P Ru -
Comments: Li, Huaifeng; Wang, Yuan; Lai, Zhiping; Huang, Kuo-Wei Selective Catalytic Hydrogenation of Arenols by a Well-Defined Complex of Ruthenium and Phosphorus‒Nitrogen PN3‒Pincer Ligand Containing a Phenanthroline Backbone ACS Catalysis 7(7) (2017) 4446
Space group: P 1 21/c 1
Cell volume: 2393.24
Cell parameters: 8.4904; 16.3262; 17.4261; 90; 97.79; 90;  

COD ID: 4514139
CIF file Formula: - C28 H28 N2 O6 S -
Comments: Claraz, Aurélie; Serpier, Fabien; Darses, Sylvain Organoboron Initiated Rh-Catalyzed Asymmetric Cascade Reactions: A Subtle Switch in Regioselectivity Leading to Chiral 3-Benzazepine Derivatives ACS Catalysis 7(5) (2017) 3410
Space group: P 1 21 1
Cell volume: 2579
Cell parameters: 14.93; 11.5659; 15.258; 90; 101.808; 90;  

COD ID: 4514140
CIF file Formula: - C42 H30 F6 N2 O4 -
Comments: Yang, Wenjun; Sun, Wei; Zhang, Cheng; Wang, Qijun; Guo, Zhenyan; Mao, Biming; Liao, Jianning; Guo, Hongchao Lewis-Base-Catalyzed Asymmetric [3 + 3] Annulation Reaction of Morita‒Baylis‒Hillman Carbonates: Enantioselective Synthesis of Spirocyclohexenes ACS Catalysis 7(5) (2017) 3142
Space group: P 21 21 21
Cell volume: 3511.3
Cell parameters: 8.8643; 17.5771; 22.5359; 90; 90; 90;  

COD ID: 4514141
CIF file Formula: - C18 H18 -
Comments: Herlé, Bart; Holstein, Philipp M.; Echavarren, Antonio M. Stereoselective cis-Vinylcyclopropanation via a Gold(I)-Catalyzed Retro-Buchner Reaction under Mild Conditions. ACS catalysis 7(5) (2017) 3668-3675
Space group: P 1 21 1
Cell volume: 678.4
Cell parameters: 9.035; 5.7594; 13.277; 90; 100.891; 90;  

COD ID: 4514142
CIF file Formula: - C21 H27 N O2 S -
Comments: Zhang, Hongwei; Muñiz, Kilian Selective Piperidine Synthesis Exploiting Iodine-Catalyzed Csp3‒H Amination under Visible Light ACS Catalysis 7(6) (2017) 4122
Space group: P 1 21/n 1
Cell volume: 1898.82
Cell parameters: 11.6983; 13.0767; 13.6557; 90; 114.637; 90;  

COD ID: 4514143
CIF file Formula: - C19 H21 N O2 S -
Comments: Zhang, Hongwei; Muñiz, Kilian Selective Piperidine Synthesis Exploiting Iodine-Catalyzed Csp3‒H Amination under Visible Light ACS Catalysis 7(6) (2017) 4122
Space group: P 1 21/c 1
Cell volume: 1581.71
Cell parameters: 10.2375; 9.4009; 16.6135; 90; 98.412; 90;  

COD ID: 4514154
CIF file Formula: - C16 H11 F5 N3 O7 V -
Comments: Gazi, Sarifuddin; Đokić, Miloš; Moeljadi, Adhitya Mangala Putra; Ganguly, Rakesh; Hirao, Hajime; Soo, Han Sen Kinetics and DFT Studies of Photoredox Carbon‒Carbon Bond Cleavage Reactions by Molecular Vanadium Catalysts under Ambient Conditions ACS Catalysis 7(7) (2017) 4682
Space group: P -1
Cell volume: 921.55
Cell parameters: 7.8153; 11.0933; 11.0932; 78.955; 85.104; 77.783;  

COD ID: 4514158
CIF file Formula: - C14 H13 Cl3 O4 -
Comments: Cruchter, Thomas; Medvedev, Michael G.; Shen, Xiaodong; Mietke, Thomas; Harms, Klaus; Marsch, Michael; Meggers, Eric Asymmetric Nucleophilic Catalysis with an Octahedral Chiral-at-Metal Iridium(III) Complex ACS Catalysis 7(8) (2017) 5151
Space group: P 1 21 1
Cell volume: 1571.17
Cell parameters: 7.1346; 14.8376; 15.0064; 90; 98.492; 90;  

COD ID: 4514159
CIF file Formula: - C22 H38 Si2 -
Comments: Chen, Jiazhen; Gao, Yanshan; Xiong, Shuoyan; Delferro, Massimiliano; Lohr, Tracy L.; Marks, Tobin J. Metal and Counteranion Nuclearity Effects in Organoscandium-Catalyzed Isoprene Polymerization and Copolymerization ACS Catalysis 7(8) (2017) 5214
Space group: P 1 21/n 1
Cell volume: 2214.1
Cell parameters: 8.809; 15.299; 16.461; 90; 93.573; 90;  

COD ID: 4514160
CIF file Formula: - C48 H100 O2 Sc2 Si6 -
Comments: Chen, Jiazhen; Gao, Yanshan; Xiong, Shuoyan; Delferro, Massimiliano; Lohr, Tracy L.; Marks, Tobin J. Metal and Counteranion Nuclearity Effects in Organoscandium-Catalyzed Isoprene Polymerization and Copolymerization ACS Catalysis 7(8) (2017) 5214
Space group: P 1 21/c 1
Cell volume: 6022.5
Cell parameters: 14.3075; 24.95; 17.0373; 90; 98.009; 90;  

COD ID: 4514164
CIF file Formula: - C55 H44 Cl2 N2 O4 -
Comments: He, Congfa; Hou, Mengqing; Zhu, Zixi; Gu, Zhenhua Enantioselective Synthesis of Indole-Based Biaryl Atropisomers via Palladium-Catalyzed Dynamic Kinetic Intramolecular C‒H Cyclization ACS Catalysis 7(8) (2017) 5316
Space group: C 1 2 1
Cell volume: 2200.58
Cell parameters: 22.1203; 7.6123; 16.3803; 90; 127.077; 90;  

COD ID: 4514166
CIF file Formula: - C9 H14 O4 -
Comments: Laserna, Victor; Martin, Eddy; Escudero-Adán, Eduardo C.; Kleij, Arjan W. Substrate-Triggered Stereoselective Preparation of Highly Substituted Organic Carbonates ACS Catalysis 7(8) (2017) 5478
Space group: P -4 21 c
Cell volume: 1782.77
Cell parameters: 12.8527; 12.8527; 10.7921; 90; 90; 90;  

COD ID: 4514167
CIF file Formula: - C7 H10 O4 -
Comments: Laserna, Victor; Martin, Eddy; Escudero-Adán, Eduardo C.; Kleij, Arjan W. Substrate-Triggered Stereoselective Preparation of Highly Substituted Organic Carbonates ACS Catalysis 7(8) (2017) 5478
Space group: P 1 21/n 1
Cell volume: 706.66
Cell parameters: 6.5169; 11.8049; 9.5214; 90; 105.261; 90;  

COD ID: 4514168
CIF file Formula: - C7 H10 O4 -
Comments: Laserna, Victor; Martin, Eddy; Escudero-Adán, Eduardo C.; Kleij, Arjan W. Substrate-Triggered Stereoselective Preparation of Highly Substituted Organic Carbonates ACS Catalysis 7(8) (2017) 5478
Space group: P 1 21/n 1
Cell volume: 723.26
Cell parameters: 8.3814; 7.0296; 12.3499; 90; 96.2862; 90;  

COD ID: 4514169
CIF file Formula: - C42 H29 Cl F6 N2 O3 -
Comments: Yang, Wenjun; Sun, Wei; Zhang, Cheng; Wang, Qijun; Guo, Zhenyan; Mao, Biming; Liao, Jianning; Guo, Hongchao Lewis-Base-Catalyzed Asymmetric [3 + 3] Annulation Reaction of Morita‒Baylis‒Hillman Carbonates: Enantioselective Synthesis of Spirocyclohexenes ACS Catalysis 7(5) (2017) 3142
Space group: P 21 21 21
Cell volume: 3648.4
Cell parameters: 8.9232; 17.371; 23.537; 90; 90; 90;  

COD ID: 4514173
CIF file Formula: - C55.5 H71 O10.5 Rh2 -
Comments: Chen, Po-An; Setthakarn, Krit; May, Jeremy A. A Binaphthyl-Based Scaffold for a Chiral Dirhodium(II) Biscarboxylate Ligand with α-Quaternary Carbon Centers ACS Catalysis 7(9) (2017) 6155
Space group: P 1 21/n 1
Cell volume: 5502.3
Cell parameters: 16.2948; 17.0253; 20.361; 90; 103.07; 90;  

COD ID: 4514183
CIF file Formula: - C46 H96 O2 Sc2 Si6 -
Comments: Chen, Jiazhen; Gao, Yanshan; Xiong, Shuoyan; Delferro, Massimiliano; Lohr, Tracy L.; Marks, Tobin J. Metal and Counteranion Nuclearity Effects in Organoscandium-Catalyzed Isoprene Polymerization and Copolymerization ACS Catalysis 7(8) (2017) 5214
Space group: P 1 21/n 1
Cell volume: 5768.7
Cell parameters: 18.2889; 18.1841; 18.6875; 90; 111.842; 90;  

COD ID: 4514184
CIF file Formula: - C19 H12 Au Cl0.25 F6 N O4 -
Comments: Holmsen, Marte Sofie Martinsen; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Heyn, Richard H.; Tilset, Mats; Laurenczy, Gábor trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway ACS Catalysis 7(8) (2017) 5023
Space group: P 1 2/n 1
Cell volume: 3925.5
Cell parameters: 29.449; 4.6494; 29.503; 90; 103.649; 90;  

COD ID: 4514185
CIF file Formula: - C25 H21 O P -
Comments: Toda, Yasunori; Sakamoto, Tomoyuki; Komiyama, Yutaka; Kikuchi, Ayaka; Suga, Hiroyuki A Phosphonium Ylide as an Ionic Nucleophilic Catalyst for Primary Hydroxyl Group Selective Acylation of Diols ACS Catalysis 7(9) (2017) 6150
Space group: P -1
Cell volume: 1084.9
Cell parameters: 9.8901; 10.4204; 12.056; 68.572; 85.149; 69.897;  

COD ID: 4514187
CIF file Formula: - C22 H23 N O -
Comments: Li, Yang; Hu, Ming; Li, Jin-Heng Silver-Catalyzed Intermolecular [3 + 2]/[5 + 2] Annulation of N-Arylpropiolamides with Vinyl Acids: Facile Synthesis of Fused 2H-Benzo[b]azepin-2-ones ACS Catalysis 7(10) (2017) 6757
Space group: P b c a
Cell volume: 3543.2
Cell parameters: 15.4176; 11.3505; 20.247; 90; 90; 90;  

COD ID: 4514188
CIF file Formula: - C18 H20 N2 O2 -
Comments: Mampuys, Pieter; Neumann, Helfried; Sergeyev, Sergey; Orru, Romano V. A.; Jiao, Haijun; Spannenberg, Anke; Maes, Bert U. W.; Beller, Matthias Combining Isocyanides with Carbon Dioxide in Palladium-Catalyzed Heterocycle Synthesis: N3-Substituted Quinazoline-2,4(1H,3H)-diones via a Three-Component Reaction ACS Catalysis 7(8) (2017) 5549
Space group: P -1
Cell volume: 703.06
Cell parameters: 6.3768; 10.567; 11.5596; 108.484; 92.159; 106.084;  

COD ID: 4514189
CIF file Formula: - C16 H22 N2 O2 -
Comments: Mampuys, Pieter; Neumann, Helfried; Sergeyev, Sergey; Orru, Romano V. A.; Jiao, Haijun; Spannenberg, Anke; Maes, Bert U. W.; Beller, Matthias Combining Isocyanides with Carbon Dioxide in Palladium-Catalyzed Heterocycle Synthesis: N3-Substituted Quinazoline-2,4(1H,3H)-diones via a Three-Component Reaction ACS Catalysis 7(8) (2017) 5549
Space group: P -1
Cell volume: 1523.79
Cell parameters: 10.3381; 12.1298; 12.7543; 98.7084; 97.6979; 101.969;  

COD ID: 4514190
CIF file Formula: - C27 H52 Cl N O P4 W -
Comments: Rudshteyn, Benjamin; Vibbert, Hunter B.; May, Richard; Wasserman, Eric; Warnke, Ingolf; Hopkins, Michael D.; Batista, Victor S. Thermodynamic and Structural Factors That Influence the Redox Potentials of Tungsten‒Alkylidyne Complexes ACS Catalysis 7(9) (2017) 6134
Space group: P 1 21/n 1
Cell volume: 3325.5
Cell parameters: 13.5317; 16.7932; 14.6934; 90; 95.148; 90;  

COD ID: 4514193
CIF file Formula: - C37.21 H40.41 Cl2.41 Cu I N6 -
Comments: Wan, Kai Y.; Sung, Molly M. H.; Lough, Alan J.; Morris, Robert H. Half-Sandwich Ruthenium Catalyst Bearing an Enantiopure Primary Amine Tethered to an N-Heterocyclic Carbene for Ketone Hydrogenation ACS Catalysis 7(10) (2017) 6827
Space group: P 21 21 21
Cell volume: 8334.5
Cell parameters: 16.9652; 19.7318; 24.8974; 90; 90; 90;  

COD ID: 4514194
CIF file Formula: - C43 H43 Cl Ni P2 -
Comments: Mifleur, Alexis; Mérel, Delphine S.; Mortreux, André; Suisse, Isabelle; Capet, Frédéric; Trivelli, Xavier; Sauthier, Mathieu; Macgregor, Stuart A. Deciphering the Mechanism of the Nickel-Catalyzed Hydroalkoxylation Reaction: A Combined Experimental and Computational Study ACS Catalysis 7(10) (2017) 6915
Space group: P 1 21/n 1
Cell volume: 3537.7
Cell parameters: 12.3832; 17.1052; 17.3844; 90; 106.111; 90;  

COD ID: 4514195
CIF file Formula: - C32 H35 Cl Ni P2 -
Comments: Mifleur, Alexis; Mérel, Delphine S.; Mortreux, André; Suisse, Isabelle; Capet, Frédéric; Trivelli, Xavier; Sauthier, Mathieu; Macgregor, Stuart A. Deciphering the Mechanism of the Nickel-Catalyzed Hydroalkoxylation Reaction: A Combined Experimental and Computational Study ACS Catalysis 7(10) (2017) 6915
Space group: P -1
Cell volume: 1377.98
Cell parameters: 10.3622; 11.0841; 13.1883; 100.947; 102.623; 105.014;  

COD ID: 4514196
CIF file Formula: - C39 H52 Hf N2 -
Comments: Domski, Gregory J.; Eagan, James M.; De Rosa, Claudio; Di Girolamo, Rocco; LaPointe, Anne M.; Lobkovsky, Emil B.; Talarico, Giovanni; Coates, Geoffrey W. Combined Experimental and Theoretical Approach for Living and Isoselective Propylene Polymerization ACS Catalysis 7(10) (2017) 6930
Space group: P -1
Cell volume: 1719.61
Cell parameters: 9.1605; 12.4145; 15.8667; 91.003; 105.64; 97.611;  

COD ID: 4514197
CIF file Formula: - C28 H36 Hf N2 -
Comments: Domski, Gregory J.; Eagan, James M.; De Rosa, Claudio; Di Girolamo, Rocco; LaPointe, Anne M.; Lobkovsky, Emil B.; Talarico, Giovanni; Coates, Geoffrey W. Combined Experimental and Theoretical Approach for Living and Isoselective Propylene Polymerization ACS Catalysis 7(10) (2017) 6930
Space group: P 1 21/n 1
Cell volume: 2441.5
Cell parameters: 10.3324; 14.8323; 16.0844; 90; 97.923; 90;  

COD ID: 4514198
CIF file Formula: - C33 H40 Hf N2 -
Comments: Domski, Gregory J.; Eagan, James M.; De Rosa, Claudio; Di Girolamo, Rocco; LaPointe, Anne M.; Lobkovsky, Emil B.; Talarico, Giovanni; Coates, Geoffrey W. Combined Experimental and Theoretical Approach for Living and Isoselective Propylene Polymerization ACS Catalysis 7(10) (2017) 6930
Space group: P -1
Cell volume: 1446.09
Cell parameters: 11.0762; 11.953; 12.8362; 79.555; 66.82; 67.872;  

COD ID: 4514199
CIF file Formula: - C32 H38 Hf N2 -
Comments: Domski, Gregory J.; Eagan, James M.; De Rosa, Claudio; Di Girolamo, Rocco; LaPointe, Anne M.; Lobkovsky, Emil B.; Talarico, Giovanni; Coates, Geoffrey W. Combined Experimental and Theoretical Approach for Living and Isoselective Propylene Polymerization ACS Catalysis 7(10) (2017) 6930
Space group: P -1
Cell volume: 2748.7
Cell parameters: 9.6947; 12.8143; 22.3108; 91.516; 95.983; 93.882;  

COD ID: 4514200
CIF file Formula: - C32 H36 Hf N2 -
Comments: Domski, Gregory J.; Eagan, James M.; De Rosa, Claudio; Di Girolamo, Rocco; LaPointe, Anne M.; Lobkovsky, Emil B.; Talarico, Giovanni; Coates, Geoffrey W. Combined Experimental and Theoretical Approach for Living and Isoselective Propylene Polymerization ACS Catalysis 7(10) (2017) 6930
Space group: P -1
Cell volume: 1371.63
Cell parameters: 9.3898; 10.7845; 13.8529; 87.005; 78.576; 86.78;  

COD ID: 4514201
CIF file Formula: - C30 H30 Br N3 O4 -
Comments: Jiang, Fei; Zhao, Dan; Yang, Xue; Yuan, Fu-Ru; Mei, Guang-Jian; Shi, Feng Catalyst-Controlled Chemoselective and Enantioselective Reactions of Tryptophols with Isatin-Derived Imines ACS Catalysis 7(10) (2017) 6984
Space group: P 21 21 21
Cell volume: 2814.89
Cell parameters: 8.2547; 11.7633; 28.9888; 90; 90; 90;  

COD ID: 4514202
CIF file Formula: - C30 H30 Cl N3 O4 -
Comments: Jiang, Fei; Zhao, Dan; Yang, Xue; Yuan, Fu-Ru; Mei, Guang-Jian; Shi, Feng Catalyst-Controlled Chemoselective and Enantioselective Reactions of Tryptophols with Isatin-Derived Imines ACS Catalysis 7(10) (2017) 6984
Space group: P -1
Cell volume: 1359.6
Cell parameters: 9.6201; 10.3131; 14.6525; 78.547; 72.894; 89.686;  

COD ID: 4514205
CIF file Formula: - C31 H32 Fe O3 -
Comments: Larionov, Evgeny; Mastandrea, Marco M.; Pericàs, Miquel A. Asymmetric Visible-Light Photoredox Cross-Dehydrogenative Coupling of Aldehydes with Xanthenes ACS Catalysis 7(10) (2017) 7008
Space group: P 21 21 21
Cell volume: 4967.8
Cell parameters: 9.6682; 10.6608; 48.1982; 90; 90; 90;  

COD ID: 4514206
CIF file Formula: - C20.25 H24.25 Cl0.5 O2 -
Comments: Larionov, Evgeny; Mastandrea, Marco M.; Pericàs, Miquel A. Asymmetric Visible-Light Photoredox Cross-Dehydrogenative Coupling of Aldehydes with Xanthenes ACS Catalysis 7(10) (2017) 7008
Space group: C 1 2/c 1
Cell volume: 6837
Cell parameters: 38.935; 8.5678; 28.446; 90; 133.9; 90;  

COD ID: 4514207
CIF file Formula: - C21 H26 F6 Ir N3 O8 S2 -
Comments: Fujita, Ken-ichi; Tamura, Ryuichi; Tanaka, Yuhi; Yoshida, Masato; Onoda, Mitsuki; Yamaguchi, Ryohei Dehydrogenative Oxidation of Alcohols in Aqueous Media Catalyzed by a Water-Soluble Dicationic Iridium Complex Bearing a Functional N-Heterocyclic Carbene Ligand without Using Base ACS Catalysis 7(10) (2017) 7226
Space group: P b c a
Cell volume: 5541.15
Cell parameters: 15.8414; 14.5592; 24.0253; 90; 90; 90;  

COD ID: 4514208
CIF file Formula: - C20 H25 F3 Ir N3 O5 S -
Comments: Fujita, Ken-ichi; Tamura, Ryuichi; Tanaka, Yuhi; Yoshida, Masato; Onoda, Mitsuki; Yamaguchi, Ryohei Dehydrogenative Oxidation of Alcohols in Aqueous Media Catalyzed by a Water-Soluble Dicationic Iridium Complex Bearing a Functional N-Heterocyclic Carbene Ligand without Using Base ACS Catalysis 7(10) (2017) 7226
Space group: P -1
Cell volume: 1143.2
Cell parameters: 9.5878; 10.2028; 11.8401; 83.082; 88.989; 83.868;  

COD ID: 4514209
CIF file Formula: - C35 H32 Cl2 N6 -
Comments: Zhou, Xukai; Luo, Yixin; Kong, Lingheng; Xu, Youwei; Zheng, Guangfan; Lan, Yu; Li, Xingwei Cp*CoIII-Catalyzed Branch-Selective Hydroarylation of Alkynes via C‒H Activation: Efficient Access to α-gem-Vinylindoles ACS Catalysis 7(10) (2017) 7296
Space group: P -1
Cell volume: 1575.9
Cell parameters: 11.9189; 11.9269; 13.6776; 89.671; 67.67; 63.388;  

COD ID: 4514216
CIF file Formula: - C42 H43 O P Si -
Comments: Grosheva, Daria; Cramer, Nicolai Ketene Aminal Phosphates: Competent Substrates for Enantioselective Pd(0)-Catalyzed C‒H Functionalizations ACS Catalysis 7(11) (2017) 7417
Space group: P 21 21 21
Cell volume: 3437.2
Cell parameters: 10.3642; 10.71104; 30.9626; 90; 90; 90;  

COD ID: 4514217
CIF file Formula: - C18 H13 Cl2 N O -
Comments: Grosheva, Daria; Cramer, Nicolai Ketene Aminal Phosphates: Competent Substrates for Enantioselective Pd(0)-Catalyzed C‒H Functionalizations ACS Catalysis 7(11) (2017) 7417
Space group: P 21 21 21
Cell volume: 1495.04
Cell parameters: 4.7873; 12.3631; 25.26; 90; 90; 90;  

COD ID: 4514218
CIF file Formula: - C20 H6 F8 S2 -
Comments: Wang, Junya; Meng, Ge; Xie, Kun; Li, Liting; Sun, Huaming; Huang, Zhiyan Mild and Efficient Ni-Catalyzed Biaryl Synthesis with Polyfluoroaryl Magnesium Species: Verification of the Arrest State, Uncovering the Hidden Competitive Second Transmetalation and Ligand-Accelerated Highly Selective Monoarylation ACS Catalysis 7(11) (2017) 7421
Space group: P b c a
Cell volume: 3363.3
Cell parameters: 7.1369; 13.1737; 35.7724; 90; 90; 90;  

COD ID: 4514219
CIF file Formula: - C18 H25 Cl F4 Mg O3 -
Comments: Wang, Junya; Meng, Ge; Xie, Kun; Li, Liting; Sun, Huaming; Huang, Zhiyan Mild and Efficient Ni-Catalyzed Biaryl Synthesis with Polyfluoroaryl Magnesium Species: Verification of the Arrest State, Uncovering the Hidden Competitive Second Transmetalation and Ligand-Accelerated Highly Selective Monoarylation ACS Catalysis 7(11) (2017) 7421
Space group: P 1 21 1
Cell volume: 1015.01
Cell parameters: 8.8663; 12.7576; 9.7375; 90; 112.848; 90;  

COD ID: 4514220
CIF file Formula: - C48 H30 F8 Ni O P2 -
Comments: Wang, Junya; Meng, Ge; Xie, Kun; Li, Liting; Sun, Huaming; Huang, Zhiyan Mild and Efficient Ni-Catalyzed Biaryl Synthesis with Polyfluoroaryl Magnesium Species: Verification of the Arrest State, Uncovering the Hidden Competitive Second Transmetalation and Ligand-Accelerated Highly Selective Monoarylation ACS Catalysis 7(11) (2017) 7421
Space group: P b c n
Cell volume: 8837.6
Cell parameters: 39.6323; 11.1626; 19.9766; 90; 90; 90;  

COD ID: 4514221
CIF file Formula: - C17 H10 F4 O2 S2 -
Comments: Wang, Junya; Meng, Ge; Xie, Kun; Li, Liting; Sun, Huaming; Huang, Zhiyan Mild and Efficient Ni-Catalyzed Biaryl Synthesis with Polyfluoroaryl Magnesium Species: Verification of the Arrest State, Uncovering the Hidden Competitive Second Transmetalation and Ligand-Accelerated Highly Selective Monoarylation ACS Catalysis 7(11) (2017) 7421
Space group: P 1 21/c 1
Cell volume: 1599.02
Cell parameters: 7.7206; 10.8574; 19.0756; 90; 90.148; 90;  

COD ID: 4514222
CIF file Formula: - C36 H32 N8 O4 -
Comments: Liao, Yun; Lu, Qianqian; Chen, Gui; Yu, Yinghua; Li, Chunsen; Huang, Xueliang Rhodium-Catalyzed Azide‒Alkyne Cycloaddition of Internal Ynamides: Regioselective Assembly of 5-Amino-Triazoles under Mild Conditions ACS Catalysis 7(11) (2017) 7529
Space group: P 21 21 21
Cell volume: 1586.7
Cell parameters: 5.7087; 16.28; 17.073; 90; 90; 90;  

COD ID: 4514223
CIF file Formula: - C17 H18 N4 O2 S -
Comments: Liao, Yun; Lu, Qianqian; Chen, Gui; Yu, Yinghua; Li, Chunsen; Huang, Xueliang Rhodium-Catalyzed Azide‒Alkyne Cycloaddition of Internal Ynamides: Regioselective Assembly of 5-Amino-Triazoles under Mild Conditions ACS Catalysis 7(11) (2017) 7529
Space group: P 1 21/c 1
Cell volume: 1713.3
Cell parameters: 11.611; 19.247; 8.0285; 90; 107.27; 90;  

COD ID: 4514224
CIF file Formula: - C10 H16 O2 -
Comments: Zhu, Rui; Jiang, Ju-Long; Li, Xing-Long; Deng, Jin; Fu, Yao A Comprehensive Study on Metal Triflate-Promoted Hydrogenolysis of Lactones to Carboxylic Acids: From Synthetic and Mechanistic Perspectives ACS Catalysis 7(11) (2017) 7520
Space group: P 1 21/n 1
Cell volume: 886.03
Cell parameters: 5.9454; 23.5638; 6.5353; 90; 104.593; 90;  

COD ID: 4514225
CIF file Formula: - C10 H16 O2 -
Comments: Zhu, Rui; Jiang, Ju-Long; Li, Xing-Long; Deng, Jin; Fu, Yao A Comprehensive Study on Metal Triflate-Promoted Hydrogenolysis of Lactones to Carboxylic Acids: From Synthetic and Mechanistic Perspectives ACS Catalysis 7(11) (2017) 7520
Space group: P 1 21/n 1
Cell volume: 912.6
Cell parameters: 6.0866; 21.259; 7.3676; 90; 106.814; 90;  

COD ID: 4514226
CIF file Formula: - C49 H59 Cl3 Fe2 N2 Pd -
Comments: Zhao, Minhui; Chen, Changle Accessing Multiple Catalytically Active States in Redox-Controlled Olefin Polymerization ACS Catalysis 7(11) (2017) 7490
Space group: C 1 2/c 1
Cell volume: 4749.7
Cell parameters: 27.734; 9.9782; 18.5024; 90; 111.932; 90;  

COD ID: 4514231
CIF file Formula: - C13 H11 Br O2 S -
Comments: Li, Yiming; Wang, Ming; Jiang, Xuefeng Controllable Sulfoxidation and Sulfenylation with Organic Thiosulfate Salts via Dual Electron- and Energy-Transfer Photocatalysis ACS Catalysis 7(11) (2017) 7587
Space group: P -1
Cell volume: 623.31
Cell parameters: 6.6244; 9.5477; 11.0255; 69.728; 77.396; 74.138;  

COD ID: 4514232
CIF file Formula: - C26 H26 O6 S -
Comments: Wu, Zijun; Wang, Jian Enantioselective Medium-Ring Lactone Synthesis through an NHC-Catalyzed Intramolecular Desymmetrization of Prochiral 1,3-Diols ACS Catalysis 7(11) (2017) 7647
Space group: P 21 21 21
Cell volume: 2261.6
Cell parameters: 6.2606; 7.9157; 45.636; 90; 90; 90;  

COD ID: 4514233
CIF file Formula: - C30 H32 Fe N P S -
Comments: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration ACS Catalysis 7(11) (2017) 7709
Space group: I 1 2/c 1
Cell volume: 5149.07
Cell parameters: 15.7631; 9.2957; 35.3175; 90; 95.742; 90;  

COD ID: 4514234
CIF file Formula: - C28 H32 B Fe P S -
Comments: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration ACS Catalysis 7(11) (2017) 7709
Space group: P 1 21/n 1
Cell volume: 2556.4
Cell parameters: 18.433; 8.274; 18.909; 90; 117.569; 90;  

COD ID: 4514235
CIF file Formula: - C36 H44 B Fe P S -
Comments: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration ACS Catalysis 7(11) (2017) 7709
Space group: P 1 21/c 1
Cell volume: 3158
Cell parameters: 12.13; 11.24; 23.29; 90; 96.035; 90;  

COD ID: 4514236
CIF file Formula: - C42 H41 Fe O P S -
Comments: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration ACS Catalysis 7(11) (2017) 7709
Space group: P b c a
Cell volume: 6819
Cell parameters: 17.451; 19.304; 20.241; 90; 90; 90;  

COD ID: 4514237
CIF file Formula: - C28 H29 Cl Fe P S -
Comments: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration ACS Catalysis 7(11) (2017) 7709
Space group: P c 21 n
Cell volume: 2420.3
Cell parameters: 10.13; 14.433; 16.554; 90; 90; 90;  

COD ID: 4514238
CIF file Formula: - C29 H29 Fe O P S -
Comments: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration ACS Catalysis 7(11) (2017) 7709
Space group: P c 21 n
Cell volume: 2451.2
Cell parameters: 10.1455; 14.4475; 16.7227; 90; 90; 90;  

COD ID: 4514239
CIF file Formula: - C20 H25 B O3 -
Comments: Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration ACS Catalysis 7(11) (2017) 7709
Space group: P 1 21 1
Cell volume: 1857.8
Cell parameters: 6.468; 24.149; 12.121; 90; 101.11; 90;  

COD ID: 4514246
CIF file Formula: - C24 H18 O2 S -
Comments: Lu, Hong; Zhang, Jia-Lu; Liu, Jin-Yu; Li, Hong-Yu; Xu, Peng-Fei N-Heterocyclic Carbene-Catalyzed Atom-Economical and Enantioselective Construction of the C‒S Bond: Asymmetric Synthesis of Functionalized Thiochromans ACS Catalysis 7(11) (2017) 7797
Space group: P 21 21 21
Cell volume: 1871.91
Cell parameters: 9.5092; 12.3167; 15.9826; 90; 90; 90;  

COD ID: 4514247
CIF file Formula: - C19 H19 N O3 -
Comments: Peng, Xie-Xue; Wei, Dian; Han, Wen-Jun; Chen, Fei; Yu, Wei; Han, Bing Dioxygen Activation via Cu-Catalyzed Cascade Radical Reaction: An Approach to Isoxazoline/Cyclic Nitrone-Featured α-Ketols ACS Catalysis 7(11) (2017) 7830
Space group: P 1 21/n 1
Cell volume: 1630.3
Cell parameters: 9.3432; 12.1755; 14.6611; 90; 102.176; 90;  

COD ID: 4514248
CIF file Formula: - C11 H11 N O2 -
Comments: Peng, Xie-Xue; Wei, Dian; Han, Wen-Jun; Chen, Fei; Yu, Wei; Han, Bing Dioxygen Activation via Cu-Catalyzed Cascade Radical Reaction: An Approach to Isoxazoline/Cyclic Nitrone-Featured α-Ketols ACS Catalysis 7(11) (2017) 7830
Space group: P 1 21/m 1
Cell volume: 487.46
Cell parameters: 6.417; 7.0536; 10.791; 90; 93.618; 90;  

COD ID: 4514249
CIF file Formula: - C18 H17 N O3 -
Comments: Peng, Xie-Xue; Wei, Dian; Han, Wen-Jun; Chen, Fei; Yu, Wei; Han, Bing Dioxygen Activation via Cu-Catalyzed Cascade Radical Reaction: An Approach to Isoxazoline/Cyclic Nitrone-Featured α-Ketols ACS Catalysis 7(11) (2017) 7830
Space group: P 32
Cell volume: 1173.08
Cell parameters: 10.8566; 10.8566; 11.4924; 90; 90; 120;  

COD ID: 4514250
CIF file Formula: - C20 H20 O4 -
Comments: Su, Yong-Liang; Han, Zhi-Yong; Li, Yu-Hui; Gong, Liu-Zhu Asymmetric Allylation of Furfural Derivatives: Synergistic Effect of Chiral Ligand and Organocatalyst on Stereochemical Control ACS Catalysis 7(11) (2017) 7917
Space group: P 21 21 21
Cell volume: 1639.21
Cell parameters: 5.6577; 8.9036; 32.5408; 90; 90; 90;  

COD ID: 4514251
CIF file Formula: - C44 H37 Cl4 Ir O3 P2 -
Comments: Cohen, Shirel; Borin, Veniamin; Schapiro, Igor; Musa, Sanaa; De-Botton, Sophie; Belkova, Natalia V.; Gelman, Dmitri Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical Study ACS Catalysis 7(12) (2017) 8139
Space group: P -1
Cell volume: 2003
Cell parameters: 11.127; 11.586; 16.948; 85.617; 75.929; 70.932;  

COD ID: 4514252
CIF file Formula: - C44 H32 Cl Ir N O7 P2 -
Comments: Cohen, Shirel; Borin, Veniamin; Schapiro, Igor; Musa, Sanaa; De-Botton, Sophie; Belkova, Natalia V.; Gelman, Dmitri Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical Study ACS Catalysis 7(12) (2017) 8139
Space group: P 1 21/c 1
Cell volume: 4513.7
Cell parameters: 13.554; 25.997; 13.478; 90; 108.116; 90;  

COD ID: 4514253
CIF file Formula: - C24 H20 N4 O3 Pd -
Comments: Deb, Arghya; Singh, Sukriti; Seth, Kapileswar; Pimparkar, Sandeep; Bhaskararao, Bangaru; Guin, Srimanta; Sunoj, Raghavan B.; Maiti, Debabrata Experimental and Computational Studies on Remote γ-C(sp3)‒H Silylation and Germanylation of Aliphatic Carboxamides ACS Catalysis 7(12) (2017) 8171
Space group: P -1
Cell volume: 1065
Cell parameters: 8.323; 11.108; 11.747; 95.97; 98.14; 94.164;  

COD ID: 4514278
CIF file Formula: - Cu2 Gd4 H104 O120 W19 Zn3 -
Comments: Zhao, Min; Zhang, Xian-Wei; Wu, Chuan-De Structural Transformation of Porous Polyoxometalate Frameworks and Highly Efficient Biomimetic Aerobic Oxidation of Aliphatic Alcohols ACS Catalysis 7(10) (2017) 6573
Space group: P -1
Cell volume: 5139.8
Cell parameters: 16.3885; 16.597; 21.2038; 91.749; 101.863; 113.393;  

COD ID: 4514279
CIF file Formula: - Cu2 Gd4 H114 O105 W19 Zn3 -
Comments: Zhao, Min; Zhang, Xian-Wei; Wu, Chuan-De Structural Transformation of Porous Polyoxometalate Frameworks and Highly Efficient Biomimetic Aerobic Oxidation of Aliphatic Alcohols ACS Catalysis 7(10) (2017) 6573
Space group: P -1
Cell volume: 2226.9
Cell parameters: 12.3498; 13.2731; 16.0314; 68.011; 70.892; 69.811;  

COD ID: 4514280
CIF file Formula: - C26 H28 N4 O7 Ru S -
Comments: Matheu, Roc; Ertem, Mehmed Z.; Gimbert-Suriñach, Carolina; Benet-Buchholz, Jordi; Sala, Xavier; Llobet, Antoni Hydrogen Bonding Rescues Overpotential in Seven-Coordinated Ru Water Oxidation Catalysts ACS Catalysis 7(10) (2017) 6525
Space group: P 1 21/n 1
Cell volume: 2672.2
Cell parameters: 11.051; 15.235; 16.459; 90; 105.354; 90;  

COD ID: 4514281
CIF file Formula: - C17 H25 Ir N2 O6 S -
Comments: Kanega, Ryoichi; Onishi, Naoya; Szalda, David J.; Ertem, Mehmed Z.; Muckerman, James T.; Fujita, Etsuko; Himeda, Yuichiro CO2 Hydrogenation Catalysts with Deprotonated Picolinamide Ligands ACS Catalysis 7(10) (2017) 6426
Space group: P -1
Cell volume: 947
Cell parameters: 9.919; 10.244; 10.412; 65.248; 89.25; 80.89;  

COD ID: 4514282
CIF file Formula: - C102 H149 Cl In2 N4 O5 -
Comments: Ebrahimi, Tannaz; Aluthge, Dinesh C.; Patrick, Brian O.; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa Air- and Moisture-Stable Indium Salan Catalysts for Living Multiblock PLA Formation in Air ACS Catalysis 7(10) (2017) 6413
Space group: P 1
Cell volume: 2425
Cell parameters: 12.1349; 12.2766; 18.6225; 85.388; 74.176; 65.392;  

COD ID: 4514283
CIF file Formula: - C96.95 H139.51 Cl In2 N4 O5 -
Comments: Ebrahimi, Tannaz; Aluthge, Dinesh C.; Patrick, Brian O.; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa Air- and Moisture-Stable Indium Salan Catalysts for Living Multiblock PLA Formation in Air ACS Catalysis 7(10) (2017) 6413
Space group: P 1
Cell volume: 2420.3
Cell parameters: 12.196; 12.295; 18.618; 86.04; 73.489; 64.932;  

COD ID: 4514284
CIF file Formula: - C86 H128 In2 N4 O6 -
Comments: Ebrahimi, Tannaz; Aluthge, Dinesh C.; Patrick, Brian O.; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa Air- and Moisture-Stable Indium Salan Catalysts for Living Multiblock PLA Formation in Air ACS Catalysis 7(10) (2017) 6413
Space group: P 1
Cell volume: 2372.91
Cell parameters: 12.0666; 12.3213; 18.3525; 74.092; 87.97; 65.236;  

COD ID: 4514285
CIF file Formula: - C72 H104 In2 N4 O6 -
Comments: Ebrahimi, Tannaz; Aluthge, Dinesh C.; Patrick, Brian O.; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa Air- and Moisture-Stable Indium Salan Catalysts for Living Multiblock PLA Formation in Air ACS Catalysis 7(10) (2017) 6413
Space group: P 1 21/c 1
Cell volume: 4314
Cell parameters: 17.557; 19.409; 12.845; 90; 99.726; 90;  

COD ID: 4514286
CIF file Formula: - C14 H11 Br N2 O -
Comments: Hatano, Manabu; Yamakawa, Katsuya; Ishihara, Kazuaki Enantioselective Conjugate Hydrocyanation of α,β-Unsaturated N-Acylpyrroles Catalyzed by Chiral Lithium(I) Phosphoryl Phenoxide ACS Catalysis 7(10) (2017) 6686
Space group: P 21 21 21
Cell volume: 1279.2
Cell parameters: 5.1494; 10.5103; 23.635; 90; 90; 90;  

COD ID: 4514289
CIF file Formula: - C23 H19 F3 N4 O2 -
Comments: Ye, Jian-Heng; Zhu, Lei; Yan, Si-Shun; Miao, Meng; Zhang, Xin-Chi; Zhou, Wen-Jun; Li, Jing; Lan, Yu; Yu, Da-Gang Radical Trifluoromethylative Dearomatization of Indoles and Furans with CO2 ACS Catalysis 7(12) (2017) 8324
Space group: P 1 21/n 1
Cell volume: 2068.63
Cell parameters: 8.76727; 24.7029; 9.7159; 90; 100.555; 90;  

COD ID: 4514290
CIF file Formula: - C20 H20 Cl2 N8 Ru -
Comments: Telleria, Ainara; Vicent, Cristian; San Nacianceno, Virginia; Garralda, María A.; Freixa, Zoraida Experimental Evidence Supporting Related Mechanisms for Ru(II)-Catalyzed Dehydrocoupling and Hydrolysis of Amine-Boranes ACS Catalysis 7(12) (2017) 8394
Space group: P -1
Cell volume: 1208.5
Cell parameters: 9.4232; 10.4405; 14.3166; 98.121; 99.958; 116.027;  

COD ID: 4514291
CIF file Formula: - C24 H22 Cl2 N2 O3.95 Ru -
Comments: Telleria, Ainara; Vicent, Cristian; San Nacianceno, Virginia; Garralda, María A.; Freixa, Zoraida Experimental Evidence Supporting Related Mechanisms for Ru(II)-Catalyzed Dehydrocoupling and Hydrolysis of Amine-Boranes ACS Catalysis 7(12) (2017) 8394
Space group: P -1
Cell volume: 1328.14
Cell parameters: 6.9529; 11.5712; 16.87; 92.79; 99.326; 96.309;  

COD ID: 4514292
CIF file Formula: - C23 H23 Br Cl11 N5 Ru -
Comments: Telleria, Ainara; Vicent, Cristian; San Nacianceno, Virginia; Garralda, María A.; Freixa, Zoraida Experimental Evidence Supporting Related Mechanisms for Ru(II)-Catalyzed Dehydrocoupling and Hydrolysis of Amine-Boranes ACS Catalysis 7(12) (2017) 8394
Space group: P -1
Cell volume: 1742
Cell parameters: 10.6051; 10.7857; 16.5095; 93.576; 102.19; 107.715;  

COD ID: 4514293
CIF file Formula: - C46 H48 N4 Zn -
Comments: Lortie, John L.; Dudding, Travis; Gabidullin, Bulat M.; Nikonov, Georgii I. Zinc-Catalyzed Hydrosilylation and Hydroboration of N-Heterocycles ACS Catalysis 7(12) (2017) 8454
Space group: P -1
Cell volume: 1999.6
Cell parameters: 12.1191; 13.987; 14.338; 66.838; 73.267; 64.731;  

COD ID: 4516726
CIF file Formula: - C28 H21 N3 O3 -
Comments: Yamamoto, Yoshihiko; Nishimura, Kei-ichiro; Shibuya, Masatoshi Ruthenium-Catalyzed Cycloisomerization of 1,6-Diynes with Styryl Terminals Leading to Indenylidene Cycloalkanes ACS Catalysis 7(2) (2017) 1101
Space group: P -1
Cell volume: 2183.1
Cell parameters: 8.4814; 13.8492; 19.5575; 86.4189; 81.6947; 73.8739;  

COD ID: 4516727
CIF file Formula: - C33 H40 O7 -
Comments: Eisink, Niek N. H. M.; Witte, Martin D.; Minnaard, Adriaan J. Regioselective Carbohydrate Oxidations: A Nuclear Magnetic Resonance (NMR) Study on Selectivity, Rate, and Side-Product Formation. ACS catalysis 7(2) (2017) 1438-1445
Space group: P 1
Cell volume: 734.21
Cell parameters: 6.1366; 11.2261; 11.6894; 67.3845; 81.2585; 88.6059;  

COD ID: 4516728
CIF file Formula: - C17 H18 Cl3 F6 N8 P Pd -
Comments: Schroeter, Felix; Soellner, Johannes; Strassner, Thomas Cross-Coupling Catalysis by an Anionic Palladium Complex ACS Catalysis 7(4) (2017) 3004
Space group: P -1
Cell volume: 1252.7
Cell parameters: 6.915; 12.31; 14.954; 82.822; 83.631; 85.687;  

COD ID: 4516729
CIF file Formula: - C18 H42 Cl3 N O Pd S -
Comments: Schroeter, Felix; Soellner, Johannes; Strassner, Thomas Cross-Coupling Catalysis by an Anionic Palladium Complex ACS Catalysis 7(4) (2017) 3004
Space group: P n a 21
Cell volume: 2512.6
Cell parameters: 9.133; 21.693; 12.682; 90; 90; 90;  

COD ID: 4516730
CIF file Formula: - C38.5 H40 F9 N6.5 O2.5 S -
Comments: Neuvonen, Antti J.; Földes, Tamás; Madarász, Ádám; Pápai, Imre; Pihko, Petri M. Organocatalysts Fold To Generate an Active Site Pocket for the Mannich Reaction ACS Catalysis 7(5) (2017) 3284
Space group: C 2 2 21
Cell volume: 8124.05
Cell parameters: 13.08003; 23.3536; 26.5956; 90; 90; 90;  

COD ID: 4516731
CIF file Formula: - C15 H19 N O4 S -
Comments: Cao, Tao; Yang, Zheng; Ma, Shengming Selectivities in Nickel-Catalyzed Hydrocarboxylation of Enynes with Carbon Dioxide ACS Catalysis 7(7) (2017) 4504
Space group: P 1 21/c 1
Cell volume: 1562.5
Cell parameters: 12.6954; 5.5859; 22.534; 90; 102.103; 90;  

COD ID: 4516732
CIF file Formula: - C23.5 H20 Cl2 N5 O2 Ru -
Comments: Ono, Takashi; Qu, Shuanglin; Gimbert-Suriñach, Carolina; Johnson, Michelle A.; Marell, Daniel J.; Benet-Buchholz, Jordi; Cramer, Christopher J.; Llobet, Antoni Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects ACS Catalysis 7(9) (2017) 5932
Space group: P -1
Cell volume: 1144.77
Cell parameters: 9.0731; 10.4974; 12.7753; 98.387; 102.017; 101.29;  

COD ID: 4516733
CIF file Formula: - C31 H26 Cl3 N7 Ru -
Comments: Ono, Takashi; Qu, Shuanglin; Gimbert-Suriñach, Carolina; Johnson, Michelle A.; Marell, Daniel J.; Benet-Buchholz, Jordi; Cramer, Christopher J.; Llobet, Antoni Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects ACS Catalysis 7(9) (2017) 5932
Space group: P 1 21/c 1
Cell volume: 2880.4
Cell parameters: 10.3114; 14.828; 18.855; 90; 92.38; 90;  

COD ID: 4516734
CIF file Formula: - C20 H20 N2 O2 S -
Comments: Li, Long; Chen, Xiu-Mei; Wang, Ze-Shu; Zhou, Bo; Liu, Xin; Lu, Xin; Ye, Long-Wu Reversal of Regioselectivity in Catalytic Arene-Ynamide Cyclization: Direct Synthesis of Valuable Azepino[4,5-b]indoles and β-Carbolines and DFT Calculations ACS Catalysis 7(6) (2017) 4004
Space group: P -1
Cell volume: 878.5
Cell parameters: 5.3524; 9.849; 16.789; 91.22; 96.68; 91.44;  

COD ID: 4516735
CIF file Formula: - C21 H24 N2 O2 S -
Comments: Li, Long; Chen, Xiu-Mei; Wang, Ze-Shu; Zhou, Bo; Liu, Xin; Lu, Xin; Ye, Long-Wu Reversal of Regioselectivity in Catalytic Arene-Ynamide Cyclization: Direct Synthesis of Valuable Azepino[4,5-b]indoles and β-Carbolines and DFT Calculations ACS Catalysis 7(6) (2017) 4004
Space group: P 1 21 1
Cell volume: 1843.42
Cell parameters: 9.6188; 16.8151; 11.4121; 90; 92.913; 90;  

COD ID: 4516736
CIF file Formula: - C31 H62 B Co N O2 P3 -
Comments: Obligacion, Jennifer V.; Chirik, Paul J. Mechanistic Studies of Cobalt-Catalyzed C(sp<sup>2</sup>)-H Borylation of Five-Membered Heteroarenes with Pinacolborane. ACS catalysis 7(7) (2017) 4366-4371
Space group: P -1
Cell volume: 1804.42
Cell parameters: 10.8798; 11.5927; 14.6647; 84.709; 78.676; 86.719;  

COD ID: 4516737
CIF file Formula: - C42 H53 B2 N O8 -
Comments: Chong, Che Chang; Rao, Bin; Kinjo, Rei Metal-Free Catalytic Reduction of α,β-Unsaturated Esters by 1,3,2-Diazaphospholene and Subsequent C‒C Coupling with Nitriles ACS Catalysis 7(9) (2017) 5814
Space group: P n a 21
Cell volume: 4023
Cell parameters: 13.029; 31.24; 9.883; 90; 90; 90;  

COD ID: 4516738
CIF file Formula: - C18 H22 O6 -
Comments: Chong, Che Chang; Rao, Bin; Kinjo, Rei Metal-Free Catalytic Reduction of α,β-Unsaturated Esters by 1,3,2-Diazaphospholene and Subsequent C‒C Coupling with Nitriles ACS Catalysis 7(9) (2017) 5814
Space group: P -1
Cell volume: 824.32
Cell parameters: 5.9683; 11.8288; 12.2029; 94.8482; 101.631; 100.091;  

COD ID: 4516739
CIF file Formula: - C28 H44 B2 Co F8 N4 P4 -
Comments: Jeletic, Matthew S.; Hulley, Elliott B.; Helm, Monte L.; Mock, Michael T.; Appel, Aaron M.; Wiedner, Eric S.; Linehan, John C. Understanding the Relationship Between Kinetics and Thermodynamics in CO2 Hydrogenation Catalysis ACS Catalysis 7(9) (2017) 6008
Space group: P -1
Cell volume: 933.62
Cell parameters: 10.0889; 10.4012; 10.9505; 114.987; 111.721; 93.719;  

COD ID: 4516740
CIF file Formula: - C22 H51 B2 Co F8 N P4 -
Comments: Jeletic, Matthew S.; Hulley, Elliott B.; Helm, Monte L.; Mock, Michael T.; Appel, Aaron M.; Wiedner, Eric S.; Linehan, John C. Understanding the Relationship Between Kinetics and Thermodynamics in CO2 Hydrogenation Catalysis ACS Catalysis 7(9) (2017) 6008
Space group: P 1 21/n 1
Cell volume: 9754.6
Cell parameters: 15.0848; 20.0234; 32.3058; 90; 91.503; 90;  

COD ID: 4516741
CIF file Formula: - C20 H32 Co P4 -
Comments: Jeletic, Matthew S.; Hulley, Elliott B.; Helm, Monte L.; Mock, Michael T.; Appel, Aaron M.; Wiedner, Eric S.; Linehan, John C. Understanding the Relationship Between Kinetics and Thermodynamics in CO2 Hydrogenation Catalysis ACS Catalysis 7(9) (2017) 6008
Space group: A e a 2
Cell volume: 2310.19
Cell parameters: 15.7643; 16.3813; 8.9459; 90; 90; 90;  


Back to the search form
Your own data is not in the COD? Deposit it, thanks!
Top of the page
All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License . Users of the data should acknowledge the original authors of the structural data.