Crystallography Open Database

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1543746 CIFC35 H40 B2 O4P -16.3523; 8.0207; 16.3894
92.3795; 95.9413; 110.114
777.24Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric
Probing the nature of peripheral boryl groups within luminescent tellurophenes.
Faraday discussions, 2017, 196, 255-268
1543747 CIFC50 H92 B2 N4 O6 TeC 1 2/c 118.8131; 11.1794; 26.4236
90; 93.0441; 90
5549.55Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric
Probing the nature of peripheral boryl groups within luminescent tellurophenes.
Faraday discussions, 2017, 196, 255-268
1543748 CIFC31 H52 B2 N2 O4 TeP 1 21/c 110.3086; 15.0795; 21.3795
90; 93.2679; 90
3318.01Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric
Probing the nature of peripheral boryl groups within luminescent tellurophenes.
Faraday discussions, 2017, 196, 255-268
1543754 CIFC32 H20 N2C 1 2/c 146.53; 6.7629; 7.2639
90; 97.22; 90
2267.7Liu, Liqun; Wang, Kai; Deng, Jian; Zhang, Zhe; Wang, Yan; Ma, Yuguang
Restorable piezochromism phenomenon in an AIE molecular crystal: combined synchronous Raman scattering.
Faraday discussions, 2017, 196, 415-426
1543879 CIFC20 H10 F3 I3 NP 1 21/c 18.6902; 13.87; 17.377
90; 102.8; 90
2042.5Liu, Yingjie; Ma, Suqian; Xu, Bin; Tian, Wenjing
Construction and function of a highly efficient supramolecular luminescent system.
Faraday discussions, 2017, 196, 219-229
1543880 CIFC40 H20 F6 I6 N2P -15.142; 12.724; 16.436
109.15; 96; 93.79
1004.5Liu, Yingjie; Ma, Suqian; Xu, Bin; Tian, Wenjing
Construction and function of a highly efficient supramolecular luminescent system.
Faraday discussions, 2017, 196, 219-229
1543895 CIFC12 H12 N2 O3P 1 21/n 110.531; 15.6321; 13.7351
90; 94.071; 90
2255.4Gupta, Vinod Kumar; Singh, Ram Adhar
Aggregation-induced enhanced green light emission from a simple donor-π-acceptor (D-π-A) material: a structure-property relationship study.
Faraday discussions, 2017, 196, 131-142
1543896 CIFC11 H10 N2 O2P 1 21/c 13.9225; 10.7762; 23.142
90; 93.453; 90
976.43Gupta, Vinod Kumar; Singh, Ram Adhar
Aggregation-induced enhanced green light emission from a simple donor-π-acceptor (D-π-A) material: a structure-property relationship study.
Faraday discussions, 2017, 196, 131-142
1545578 CIFC11 H16 Br3 F N2P 1 21/m 15.6232; 22.4248; 5.8554
90; 93.3206; 90
737.12Rosokha, Sergiy V.
Electron-transfer reactions of halogenated electrophiles: a different look into the nature of halogen bonding
Faraday Discussions, 2017, 203, 315-332
1545579 CIFC18 H24 Br12 N6 O4P 1 21/c 114.0422; 5.9462; 20.4996
90; 93.4347; 90
1708.6Rosokha, Sergiy V.
Electron-transfer reactions of halogenated electrophiles: a different look into the nature of halogen bonding
Faraday Discussions, 2017, 203, 315-332
1548750 CIFC79.511 N0 O30.762 Pd0.546 Zr6F m -3 m26.79861; 26.79861; 26.79861
90; 90; 90
19245.8Bugaev, A. L.; Guda, Alexander A.; Lomachenko, Kirill A.; Kamyshova, Elizaveta G.; Soldatov, Mikhail A.; Kaur, Gurpreet; Øien-Ødegaard, Sigurd; Braglia, Luca; Lazzarini, Andrea; Manzoli, Maela; Bordiga, Silvia; Olsbye, Unni; Lillerud, Karl P.; Soldatov, Alexander V.; Lamberti, Carlo
Operando study of palladium nanoparticles inside UiO-67 MOF for catalytic hydrogenation of hydrocarbons.
Faraday discussions, 2018, 208, 287-306
1549248 CIFC57 H60 Cl2 N12P 1 21/n 116.565; 10.745; 31.067
90; 92.088; 90
5526McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
Faraday Discussions, 2018
1549249 CIFC65 H69 Cl3 N12P 21 21 2110.654; 23.151; 25.363
90; 90; 90
6256McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
Faraday Discussions, 2018
1549250 CIFC103.75 H111.5 Cl15.5 N24R 321.3987; 21.3987; 21.3164
90; 90; 120
8453.2McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
Faraday Discussions, 2018
1549251 CIFC106 H96 Cl40 N24F 2 324.3478; 24.3478; 24.3478
90; 90; 90
14433.7McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
Faraday Discussions, 2018
1549252 CIFC107.33 H107.33 Cl33.97 N24P -117.1487; 18.3913; 24.7171
73.378; 72.98; 76.7
7050.9McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
Faraday Discussions, 2018
1549372 CIFC12 H9 N3 O2 SP 1 21 110.77117; 11.01902; 11.43023
90; 117.742; 90
1200.68Tan, Melissa; Shtukenberg, Alexander G.; Zhu, Shengcai; Xu, Wenqian; Dooryhee, Eric; Nichols, Shane M.; Ward, Michael D.; Kahr, Bart; Zhu, Qiang
ROY revisited, again: the eighth solved structure.
Faraday discussions, 2018, 211, 477-491
1549732 CIFC22 H23 Cl N2 O2C 1 2/c 127.997; 4.918; 28.971
90; 108.987; 90
3772Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Faraday discussions, 2018, 211, 209-234
1549733 CIFC22 H23 Cl N2 O2C 1 2/c 135.652; 5.206; 22.743
90; 117.418; 90
3747Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Faraday discussions, 2018, 211, 209-234
1549734 CIFC22 H23 Cl N2 O2C 1 2/c 127.844; 4.867; 28.892
90; 108.98; 90
3702Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Faraday discussions, 2018, 211, 209-234
1549735 CIFC22 H23 Cl N2 O2C 1 2/c 128.502; 5.051; 29.231
90; 109.51; 90
3967Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Faraday discussions, 2018, 211, 209-234
1549736 CIFC22 H23 Cl N2 O2C 1 2/c 128.301; 4.998; 29.154
90; 109.217; 90
3894Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Faraday discussions, 2018, 211, 209-234
1549737 CIFC22 H23 Cl N2 O2C 1 2/c 128.201; 4.972; 29.106
90; 109.077; 90
3857Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Faraday discussions, 2018, 211, 209-234
1549738 CIFC22 H23 Cl N2 O2C 1 2/c 127.906; 4.886; 28.927
90; 109.016; 90
3728.9Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Faraday discussions, 2018, 211, 209-234
1550310 CIFC23 H56 F3 N2 O3 P4 Rh SP 1 21/n 110.1497; 11.3546; 29.0077
90; 95.69; 90
3326.5Walsh, Aaron P.; Laureanti, Joseph A.; Katipamula, Sriram; Chambers, Geoffrey M.; Priyadarshani, Nilusha; Lense, Sheri; Bays, J. Timothy; Linehan, John C.; Shaw, Wendy J.
Evaluating the impacts of amino acids in the second and outer coordination spheres of Rh-bis(diphosphine) complexes for CO<sub>2</sub> hydrogenation.
Faraday discussions, 2019, 215, 123-140
1550432 CIFC65.56 H77.12 B2 Cl7.12 F8 N2 O8.38 P4 Pd0.98C 1 2/c 124.9341; 15.1575; 22.1525
90; 114.583; 90
7613.4Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter
Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.
Faraday discussions, 2019, 215, 141-161
1550433 CIFC35 H30 Cl3 F6 N O4.4 P3 PdP 1 21/n 112.3522; 26.1118; 13.6448
90; 113.138; 90
4046.96Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter
Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.
Faraday discussions, 2019, 215, 141-161
1550434 CIFC33 H38 Cl2 N2 O4 P2 PdP 1 21/n 112.9976; 18.6574; 14.6755
90; 105.169; 90
3434.83Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter
Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.
Faraday discussions, 2019, 215, 141-161
1550435 CIFC35 H41 Cl8 N Ni O4 P2P 1 21/c 111.7989; 15.5485; 23.5593
90; 101.232; 90
4239.29Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter
Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.
Faraday discussions, 2019, 215, 141-161
1550436 CIFC33 H38 Cl2 N2 Ni O4 P2P 1 21/n 112.8814; 18.6698; 14.5746
90; 105.006; 90
3385.56Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter
Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.
Faraday discussions, 2019, 215, 141-161
1550951 CIFC32 H46 N2 Ru2C 1 2/c 119.752; 8.4978; 34.8959
90; 101.384; 90
5742Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru
Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site
Faraday Discussions, 2019
1550952 CIFC37 H47 F6 N3 Ru2P -110.3925; 11.225; 17.5502
86.627; 86.435; 63.919
1834.17Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru
Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site
Faraday Discussions, 2019
1550953 CIFC32 H42 N2 Ru2C 1 2/c 121.875; 17.503; 16.448
90; 112.87; 90
5802.5Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru
Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site
Faraday Discussions, 2019
1550954 CIFC36 H48 N2 O4 Ru2P n m a16.0588; 19.8061; 10.6735
90; 90; 90
3394.84Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru
Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site
Faraday Discussions, 2019
1550955 CIFC32 H40 N2 Ru2P -110.8926; 16.1224; 16.4294
89.244; 78.917; 77.643
2764.7Takao, Toshihiro; Kawashima, Takashi; Nagae, Ryo; Kanda, Hideyuki; Watanabe, Wataru
Diruthenium Complexes Having a Partially Hydrogenated Bipyridine Ligand: Plausible Mechanism for the Dehydrogenative Coupling of Pyridines at a Diruthenium Site
Faraday Discussions, 2019
1551012 CIFC21 H19 F6 N4 P RuC 1 2/c 110.983; 17.28; 22.513
90; 93.032; 90
4267Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki
Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium
Faraday Discussions, 2019
1551013 CIFC21 H19 F6 N4 P RuP 1 21/n 110.228; 22.249; 10.582
90; 115.87; 90
2166.7Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki
Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium
Faraday Discussions, 2019
1551014 CIFC28 H35 F6 N4 O P RuP 1 21/c 112.954; 12.142; 19.276
90; 95.588; 90
3017Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki
Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium
Faraday Discussions, 2019
1551015 CIFC25 H21 B F7 N3 RuP 1 21/c 18.3496; 18.179; 16.009
90; 99.636; 90
2395.7Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki
Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium
Faraday Discussions, 2019
1551016 CIFC31 H26 F3 N3 O3 Ru SP -110.0589; 16.366; 19.544
65.342; 82.687; 81.397
2883.6Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki
Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium
Faraday Discussions, 2019
1551195 CIFC20 H23 Cl N2 O RuP 1 21/c 116.35; 7.9427; 14.551
90; 102.037; 90
1848.1Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
Faraday Discussions, 2019
1551196 CIFC19 H20 Cl F N2 RuP 1 21/n 17.8975; 12.039; 18.458
90; 98.777; 90
1734.4Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
Faraday Discussions, 2019
1551197 CIFC20 H20 Cl F3 N2 RuP -17.9136; 10.349; 11.554
96.208; 95.953; 91.935
934.7Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
Faraday Discussions, 2019
1551198 CIFC19 H20 Cl F N2 RuP 1 21/c 116.227; 7.9265; 14.503
90; 111.776; 90
1732.3Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
Faraday Discussions, 2019
1551199 CIFC19 H20 Cl N3 O2 RuP -17.846; 10.387; 11.278
98.23; 96.173; 91.436
903.6Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
Faraday Discussions, 2019
1551290 CIFC15 H28 B F N2 O2R 3 c :H24.782; 24.782; 14.217
90; 90; 120
7562Kuehn, Laura; Stang, Martin; Würtemberger-Pietsch, Sabrina; Friedrich, Alexandra; Schneider, Heidi; Radius, Udo; Marder, Todd B.
FBpin and its Adducts and their Role in Catalytic Borylations
Faraday Discussions, 2019
1551895 CIFC64 H54 Cl F3 N2 O4 Os P4 SP 1 21/n 111.2054; 28.504; 18.0588
90; 91.329; 90
5766.4Chung, Lai-Hon; Yeung, Chi-Fung; Shek, Hau-Lam; Wong, Chun-Yuen
Isolation of C3-Metalated Indolizine Complex and Phosphonium Ring-Fused Bicyclic Metallafuran from Osmium-Induced Transformation of Pyridine-Tethered Alkynes
Faraday Discussions, 2019
1551896 CIFC64 H54 Cl F3 N2 O4 Os P4 SP 1 21/n 111.215; 28.5467; 18.0657
90; 91.401; 90
5782Chung, Lai-Hon; Yeung, Chi-Fung; Shek, Hau-Lam; Wong, Chun-Yuen
Isolation of C3-Metalated Indolizine Complex and Phosphonium Ring-Fused Bicyclic Metallafuran from Osmium-Induced Transformation of Pyridine-Tethered Alkynes
Faraday Discussions, 2019
1551897 CIFC60 H53 Cl6 N O5 Os P4P 1 21 111.803; 16.4826; 15.1932
90; 96.418; 90
2937.22Chung, Lai-Hon; Yeung, Chi-Fung; Shek, Hau-Lam; Wong, Chun-Yuen
Isolation of C3-Metalated Indolizine Complex and Phosphonium Ring-Fused Bicyclic Metallafuran from Osmium-Induced Transformation of Pyridine-Tethered Alkynes
Faraday Discussions, 2019
1552342 CIFC21 H17 F3 GeP 1 21/c 121.1522; 9.1254; 19.5533
90; 107.649; 90
3596.6Talavera, Maria; Müller, Robert; Ahrens, Theresia; von Hahmann, Cortney N.; Braun-Cula, Beatrice; Kaupp, Martin; Braun, Thomas
Activation of tetrafluoropropenes by rhodium(i) germyl and silyl complexes
Faraday Discussions, 2019

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