Crystallography Open Database

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4516858 CIFC23 H26 I2 N4 O2C 1 2/c 136.0917; 5.1773; 13.821
90; 91.583; 90		2581.57Vellé, Alba; Cebollada, Andrea; Macías, Ramón; Iglesias, Manuel; Gil-Moles, María; Sanz Miguel, Pablo J.
From Imidazole toward Imidazolium Salts and N-Heterocyclic Carbene Ligands: Electronic and Geometrical Redistribution.
ACS omega, 2017, 2, 1392-1399
4516887 CIFC34 H32 N4 O2C 1 2/c 118.3177; 11.2752; 26.814
90; 100.871; 90		5438.7Zhai, Feng; Jordan, Richard F.
Autoxidation of Heterocyclic Aminals.
ACS omega, 2017, 2, 3055-3063
4516903 CIFC27 H23.15 N O4.07C 1 2/c 139.0066; 22.1515; 21.675
90; 107.667; 90		17845.1Saito, Koya; Yoshida, Masahito; Uekusa, Hidehiro; Doi, Takayuki
Facile Synthesis of Pyrrolyl 4-Quinolinone Alkaloid Quinolactacide by 9-AJ-Catalyzed Tandem Acyl Transfer-Cyclization of <i>o</i>-Alkynoylaniline Derivatives.
ACS omega, 2017, 2, 4370-4381
4516913 CIFC24 H20 N4 O8 S2C 1 2/c 125.456; 5.6041; 16.3636
90; 97.0043; 90		2316.98Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
Synthesis of Salts of 1,2,5,6- and 1,4,5,8-Naphthalenetetramine.
ACS omega, 2017, 2, 6023-6030
4516919 CIFC43.25 H59 Cl2 Hg N11 O8 S4 Zn2C 1 2/c 134.6454; 14.5668; 22.3937
90; 102.175; 90		11047.3Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.
Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
ACS omega, 2017, 2, 6391-6404
4516948 CIFC28 H28 Cl2 N4 O5 SC 1 2/c 118.9579; 15.4754; 20.0404
90; 100.36; 90		5783.6Bannigan, Pauric; Durack, Edel; Madden, Conor; Lusi, Matteo; Hudson, Sarah P.
Role of Biorelevant Dissolution Media in the Selection of Optimal Salt Forms of Oral Drugs: Maximizing the Gastrointestinal Solubility and in Vitro Activity of the Antimicrobial Molecule, Clofazimine.
ACS omega, 2017, 2, 8969-8981
4516918 CIFC32 H48 Cl2 Hg N8 O10 S4 Zn2I -417.0064; 17.0064; 15.328
90; 90; 90		4433.13Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.
Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
ACS omega, 2017, 2, 6391-6404
4516837 CIFC40 H32 B Cl2 Cr F20 O4I -4 c 217.0405; 17.0405; 28.3198
90; 90; 90		8223.5Kim, Eun Ho; Lee, Hyun Mo; Jeong, Myoung Sun; Ryu, Ji Yeon; Lee, Junseong; Lee, Bun Yeoul
Methylaluminoxane-Free Chromium Catalytic System for Ethylene Tetramerization.
ACS omega, 2017, 2, 765-773
4516862 CIFC62 H90 Cl3 N8 Na O28.5 P Zn4I 1 2/a 132.2177; 13.35; 39.051
90; 108.074; 90		15967.3Haldar, Shobhraj; Vijaykumar, Gonela; Carrella, Luca; Batha, Steven; Musie, Ghezai T.; Bera, Manindranath
Inorganic Phosphate and Arsenate within New Tetranuclear Copper and Zinc Complexes: Syntheses, Crystal Structures, Magnetic, Electrochemical, and Thermal Studies.
ACS omega, 2017, 2, 1535-1549
4516850 CIFC56 H52 B2 Cu F8 N4 O4I 1 2/c 116.8731; 13.9085; 21.1754
90; 93.668; 90		4959.3Melekhova, Anna A.; Smirnov, Andrey S.; Novikov, Alexander S.; Panikorovskii, Taras L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu
Copper(I)-Catalyzed 1,3-Dipolar Cycloaddition of Ketonitrones to Dialkylcyanamides: A Step toward Sustainable Generation of 2,3-Dihydro-1,2,4-oxadiazoles.
ACS omega, 2017, 2, 1380-1391
4516851 CIFC14 H13 N OI 1 2/c 112.1035; 7.5373; 24.9505
90; 102.083; 90		2225.75Melekhova, Anna A.; Smirnov, Andrey S.; Novikov, Alexander S.; Panikorovskii, Taras L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu
Copper(I)-Catalyzed 1,3-Dipolar Cycloaddition of Ketonitrones to Dialkylcyanamides: A Step toward Sustainable Generation of 2,3-Dihydro-1,2,4-oxadiazoles.
ACS omega, 2017, 2, 1380-1391
4516847 CIFC40 H36 Cl I N4 Ni O4P -19.8216; 10.4129; 18.4809
86.609; 77.757; 82.462		1830.16Sasi, Divya; Ramkumar, Venkatachalam; Murthy, Narasimha N.
Bite-Angle-Regulated Coordination Geometries: Tetrahedral and Trigonal Bipyramidal in Ni(II) with Biphenyl-Appended (2-Pyridyl)alkylamine <i>N</i>,<i>N</i>'-Bidentate Ligands.
ACS omega, 2017, 2, 2474-2481
4516864 CIFC56 H74 Al2 N2 P2P -110.4695; 13.2135; 20.0206
80.529; 75.371; 72.857		2548.6Ding, Shuang; Li, Jiancheng; Liu, Rui; Fu, Gang; Zhu, Hongping; Liu, Weiping; Ye, Qingsong
N-Geminal P/Al Lewis Pair-Alkyne Dipolar Cycloaddition to the Zwitterionic C<sub>2</sub>PNAl-Heterocyclopentene.
ACS omega, 2017, 2, 2405-2414
4516866 CIFC44 H53 Al N PP -19.0888; 12.6922; 18.1397
81.178; 75.876; 71.478		1917.6Ding, Shuang; Li, Jiancheng; Liu, Rui; Fu, Gang; Zhu, Hongping; Liu, Weiping; Ye, Qingsong
N-Geminal P/Al Lewis Pair-Alkyne Dipolar Cycloaddition to the Zwitterionic C<sub>2</sub>PNAl-Heterocyclopentene.
ACS omega, 2017, 2, 2405-2414
4516875 CIFC36 H28 B Cl2 F2 N3 O3P -110.5005; 10.9651; 14.867
90.158; 104.416; 102.641		1614.7Wang, Jun; Wu, Yayang; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Hao, Erhong; Jiao, Lijuan
Synthesis, Structure, and Properties of β-Vinyl Ketone/Ester Functionalized AzaBODIPYs from FormylazaBODIPYs.
ACS omega, 2017, 2, 2568-2576
4516876 CIFC41 H36 B F2 N3 O6P -111.441; 12.524; 13.818
95.751; 90.47; 107.762		1874Wang, Jun; Wu, Yayang; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Hao, Erhong; Jiao, Lijuan
Synthesis, Structure, and Properties of β-Vinyl Ketone/Ester Functionalized AzaBODIPYs from FormylazaBODIPYs.
ACS omega, 2017, 2, 2568-2576
4516877 CIFC39 H32 B F2 N3 O4P -110.8724; 12.3475; 13.0261
106.184; 98.292; 98.518		1628.9Wang, Jun; Wu, Yayang; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Hao, Erhong; Jiao, Lijuan
Synthesis, Structure, and Properties of β-Vinyl Ketone/Ester Functionalized AzaBODIPYs from FormylazaBODIPYs.
ACS omega, 2017, 2, 2568-2576
4516881 CIFC30 H50 N6 O29 P6 RuP -111.5528; 12.6752; 20.7463
97.0831; 96.7463; 117.036		2633.08Furugori, Sogo; Kobayashi, Atsushi; Watanabe, Ayako; Yoshida, Masaki; Kato, Masako
Impact of Photosensitizing Multilayered Structure on Ruthenium(II)-Dye-Sensitized TiO<sub>2</sub>-Nanoparticle Photocatalysts.
ACS omega, 2017, 2, 3901-3912
4516886 CIFC23 H20 N2 O3P -17.4731; 9.404; 14.367
93.623; 100.659; 111.227		915.54Zhai, Feng; Jordan, Richard F.
Autoxidation of Heterocyclic Aminals.
ACS omega, 2017, 2, 3055-3063
4516904 CIFC14 H12 Cl N2 O6P -18.1717; 8.2522; 10.8564
79.563; 89.113; 83.6		715.5Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
ACS omega, 2017, 2, 7146-7162
4516905 CIFC14 H12 Cl N2 O6.5P -110.856; 11.154; 14.213
106.325; 104.731; 106.209		1479Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
ACS omega, 2017, 2, 7146-7162
4516907 CIFC10 H8 Cl N3 O4 SP -17.0003; 8.2219; 10.5516
85.243; 78.471; 79.703		584.77Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
ACS omega, 2017, 2, 7146-7162
4516909 CIFC11 H9 Cl N4 O4P -16.795; 7.4766; 13.7306
77.211; 88.2; 69.323		635.6Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
ACS omega, 2017, 2, 7146-7162
4516910 CIFC12 H10 Cl N3 O4P -15.7224; 10.5903; 11.2992
95.938; 103.751; 94.742		657.47Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
ACS omega, 2017, 2, 7146-7162
4516911 CIFC12 H10 Cl N3 O4P -15.9445; 10.739; 10.9139
98.91; 95.465; 105.836		655.22Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
ACS omega, 2017, 2, 7146-7162
4516915 CIFC28 H28 N4 O9 S2P -19.2281; 10.7423; 15.1969
81.895; 84.293; 76.469		1446.58Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
Synthesis of Salts of 1,2,5,6- and 1,4,5,8-Naphthalenetetramine.
ACS omega, 2017, 2, 6023-6030
4516920 CIFC44.5 H59 Cl2 Hg N9 O8 S4 Zn2P -19.59; 17.3124; 18.5657
109.74; 101.536; 101.986		2713.11Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.
Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
ACS omega, 2017, 2, 6391-6404
4516921 CIFC75 H102 Cl4 Hg2 N18 O16 S8 Zn4P -110.2995; 14.7078; 16.5684
87.079; 87.966; 75.654		2427.73Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.
Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
ACS omega, 2017, 2, 6391-6404
4516925 CIFC18 H20 N4 O6P -17.7434; 12.1722; 20.2617
95.227; 93.915; 98.882		1872.41Tarai, Arup; Baruah, Jubaraj B.
Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
ACS omega, 2017, 2, 6991-7001
4516926 CIFC19 H22 N4 O6P -18.8491; 10.9303; 10.9736
105.249; 93.074; 103.966		985.96Tarai, Arup; Baruah, Jubaraj B.
Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
ACS omega, 2017, 2, 6991-7001
4516927 CIFC17 H19 N3 O6 SP -18.2476; 9.157; 13.002
80.729; 80.544; 80.501		946.2Tarai, Arup; Baruah, Jubaraj B.
Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
ACS omega, 2017, 2, 6991-7001
4516928 CIFC17 H19 N3 O5 S2P -18.9102; 9.9426; 11.7194
91.392; 104.2; 106.984		957.44Tarai, Arup; Baruah, Jubaraj B.
Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
ACS omega, 2017, 2, 6991-7001
4516929 CIFC62 H98 F6 N8 O10 SiP -113.6859; 17.7916; 30.7988
93.988; 96.865; 109.357		6976.8Tarai, Arup; Baruah, Jubaraj B.
Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
ACS omega, 2017, 2, 6991-7001
4516933 CIFC28 H38 Cl2 Cu2 N2 P2 Pt S2P -19.1683; 9.6345; 10.0679
101.983; 96.491; 90.18		864Juvenal, Frank; Bonnot, Antoine; Fortin, Daniel; Harvey, Pierre D.
The <i>trans</i>-Bis(<i>p</i>-thioetherphenylacetynyl)bis(phosphine)platinum(II) Ligands: A Step towards Predictability and Crystal Design.
ACS omega, 2017, 2, 7433-7443
4516935 CIFC30 H44 Cl2 Cu2 P2 Pt S2P -19.11; 9.191; 12.721
69.754; 85.301; 63.395		890.1Juvenal, Frank; Bonnot, Antoine; Fortin, Daniel; Harvey, Pierre D.
The <i>trans</i>-Bis(<i>p</i>-thioetherphenylacetynyl)bis(phosphine)platinum(II) Ligands: A Step towards Predictability and Crystal Design.
ACS omega, 2017, 2, 7433-7443
4516936 CIFC14 H19 Cu2 I2 N P Pt0.5 SP -110.3208; 10.5678; 11.2817
77.262; 65.786; 63.262		1001.2Juvenal, Frank; Bonnot, Antoine; Fortin, Daniel; Harvey, Pierre D.
The <i>trans</i>-Bis(<i>p</i>-thioetherphenylacetynyl)bis(phosphine)platinum(II) Ligands: A Step towards Predictability and Crystal Design.
ACS omega, 2017, 2, 7433-7443
4516937 CIFC38 H28 Cl2 N2 O4P -111.995; 12.221; 12.496
71.77; 84.647; 62.2		1536Shi, Rong-Guo; Sun, Jing; Yan, Chao-Guo
Tandem Double [3 + 2] Cycloaddition Reactions at Both C-1 and C-3 Atoms of <i>N</i>-Cyanomethylisoquinolinium Ylide.
ACS omega, 2017, 2, 7820-7830
4516938 CIFC38 H26 Cl N3 O4P -111.8189; 12.2358; 12.625
103.752; 94.826; 118.541		1515.5Shi, Rong-Guo; Sun, Jing; Yan, Chao-Guo
Tandem Double [3 + 2] Cycloaddition Reactions at Both C-1 and C-3 Atoms of <i>N</i>-Cyanomethylisoquinolinium Ylide.
ACS omega, 2017, 2, 7820-7830
4516940 CIFC16 H15 N3 SP -17.7827; 11.3884; 16.0505
93.532; 94.791; 91.122		1414.5Kuleshova, Olena; Khilya, Olga; Volovenko, Yulian; Mallet-Ladeira, Sonia; Dyakonenko, Viktoriya; Gras, Emmanuel
Expedited Route to Fully Substituted Amino-Pyrazole Building Blocks and Their Further Transformations.
ACS omega, 2017, 2, 8911-8927
4516943 CIFC22 H19 N3P -19.5762; 9.9473; 10.8647
111.404; 112.175; 99.826		833.26Kuleshova, Olena; Khilya, Olga; Volovenko, Yulian; Mallet-Ladeira, Sonia; Dyakonenko, Viktoriya; Gras, Emmanuel
Expedited Route to Fully Substituted Amino-Pyrazole Building Blocks and Their Further Transformations.
ACS omega, 2017, 2, 8911-8927
4516949 CIFC27 H25 Cl2 N4 O4.25 PP -114.3064; 15.1345; 27.9096
96.495; 92.025; 110.64		5600.4Bannigan, Pauric; Durack, Edel; Madden, Conor; Lusi, Matteo; Hudson, Sarah P.
Role of Biorelevant Dissolution Media in the Selection of Optimal Salt Forms of Oral Drugs: Maximizing the Gastrointestinal Solubility and in Vitro Activity of the Antimicrobial Molecule, Clofazimine.
ACS omega, 2017, 2, 8969-8981
4516950 CIFC33 H30 Cl2 N4 O7P -114.7409; 15.8211; 16.2514
71.928; 63.041; 70.747		3130.6Bannigan, Pauric; Durack, Edel; Madden, Conor; Lusi, Matteo; Hudson, Sarah P.
Role of Biorelevant Dissolution Media in the Selection of Optimal Salt Forms of Oral Drugs: Maximizing the Gastrointestinal Solubility and in Vitro Activity of the Antimicrobial Molecule, Clofazimine.
ACS omega, 2017, 2, 8969-8981
4516955 CIFC16 H17 N O2P -18.0644; 9.4449; 10.2338
107.774; 104.803; 106.592		659.32Zuo, Youpeng; He, Xinwei; Ning, Yi; Wu, Yuhao; Shang, Yongjia
Rh(III)-Catalyzed C-H Activation/Intramolecular Cyclization: Access to <i>N</i>-Acyl-2,3-dihydro-1<i>H</i>-carbazol-4(9<i>H</i>)-ones from Cyclic 2-Diazo-1,3-diketones and <i>N</i>-Arylamides.
ACS omega, 2017, 2, 8507-8516
4516893 CIFC28 H50 Br2 N6 PdP 18.095; 14.812; 15.641
66.874; 76.588; 77.346		1660.4Kumar, Anuj; Naaz, Afsana; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Panda, Dulal; Ghosh, Prasenjit
Potent Anticancer Activity with High Selectivity of a Chiral Palladium N-Heterocyclic Carbene Complex.
ACS omega, 2017, 2, 4632-4646
4516894 CIFC30 H50 Br2 N6 PdP 17.715; 7.865; 14.299
101.479; 95.384; 90.079		846.4Kumar, Anuj; Naaz, Afsana; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Panda, Dulal; Ghosh, Prasenjit
Potent Anticancer Activity with High Selectivity of a Chiral Palladium N-Heterocyclic Carbene Complex.
ACS omega, 2017, 2, 4632-4646
4516895 CIFC30 H50 Br2 N6 PdP 17.706; 7.8581; 14.256
101.44; 95.42; 90.11		842.1Kumar, Anuj; Naaz, Afsana; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Panda, Dulal; Ghosh, Prasenjit
Potent Anticancer Activity with High Selectivity of a Chiral Palladium N-Heterocyclic Carbene Complex.
ACS omega, 2017, 2, 4632-4646
4516896 CIFC38 H54 Br2 N6 PdP 111.565; 13.039; 13.719
98.396; 95.925; 101.192		1989.1Kumar, Anuj; Naaz, Afsana; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Panda, Dulal; Ghosh, Prasenjit
Potent Anticancer Activity with High Selectivity of a Chiral Palladium N-Heterocyclic Carbene Complex.
ACS omega, 2017, 2, 4632-4646
4516932 CIFC28 H38 Br2 Cu2 N2 P2 Pt S2P 19.1837; 9.7176; 10.067
101.961; 97.001; 90.11		872Juvenal, Frank; Bonnot, Antoine; Fortin, Daniel; Harvey, Pierre D.
The <i>trans</i>-Bis(<i>p</i>-thioetherphenylacetynyl)bis(phosphine)platinum(II) Ligands: A Step towards Predictability and Crystal Design.
ACS omega, 2017, 2, 7433-7443
4516934 CIFC30 H44 P2 Pt S2P 18.724; 9.467; 11.201
98.149; 102.16; 116.678		777.9Juvenal, Frank; Bonnot, Antoine; Fortin, Daniel; Harvey, Pierre D.
The <i>trans</i>-Bis(<i>p</i>-thioetherphenylacetynyl)bis(phosphine)platinum(II) Ligands: A Step towards Predictability and Crystal Design.
ACS omega, 2017, 2, 7433-7443
4516922 CIFC39 H52 Cl2 Hg N8 O8 S4 Zn2P 1 2/n 110.6004; 15.5825; 14.5579
90; 91.269; 90		2404.1Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.
Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
ACS omega, 2017, 2, 6391-6404

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