Crystallography Open Database

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1514715 CIFC16 H12 N O2 SP 16.0479; 8.1021; 14.5564
81.543; 83.748; 72.375
670.83Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong
Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes
Chemical Science, 2013, 4, 2163
1514716 CIFC13 H13 F3 N2 O4 SP -16.2339; 8.9683; 14.0067
81.624; 89.228; 75.671
750.42Samanta, Ramesh C.; De Sarkar, Suman; Fröhlich, Roland; Grimme, Stefan; Studer, Armido
N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents
Chemical Science, 2013, 4, 2177
1514717 CIFC15 H17 F3 N2 O4 SP 1 21/c 19.6013; 7.0186; 25.4572
90; 92.806; 90
1713.44Samanta, Ramesh C.; De Sarkar, Suman; Fröhlich, Roland; Grimme, Stefan; Studer, Armido
N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents
Chemical Science, 2013, 4, 2177
1514718 CIFC37 H49.95 Ga Mn N2 O2P 1 21/n 110.1814; 20.4882; 16.7346
90; 103.158; 90
3399.16Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514719 CIFC34 H41 Ga Mo N2 O5P 43 21 29.083; 9.083; 41.8928
90; 90; 90
3456.19Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514720 CIFC34 H41 Ga N2 O5 WP b n m9.15777; 35.5896; 21.105
90; 90; 90
6878.57Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514721 CIFC36 H41 Co2 Ga N2 O7P -18.8239; 19.5134; 21.404
90.0148; 89.9906; 90.0029
3685.43Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514722 CIFC33 H42 Ga Mn N2 O4P 1 21/m 18.86; 21.5544; 9.0818
90; 108.601; 90
1643.77Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514723 CIFC33 H41 Cl Co Ga N2 O4C 1 2/c 121.4272; 16.8902; 21.5723
90; 108.729; 90
7393.79Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514724 CIFC37 H48 Ga Mn N2 O2P -18.8327; 18.3781; 20.6752
90.0077; 90.0065; 85.7423
3346.91Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514725 CIFC65 H53 B Co F24 Ga N2 O4P -112.5663; 13.2686; 20.7262
78.4857; 83.9447; 83.4912
3352.25Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Chemical Science, 2013, 4, 4245
1514726 CIFC16 H16 O4 SP -110.8453; 12.173; 12.2364
109.364; 106.53; 98.626
1406.8Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.
The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus
Chemical Science, 2013, 4, 4267
1514727 CIFC16 H14 Cl2 O4P -13.9099; 13.413; 14.207
82.606; 86.888; 82.453
731.9Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.
The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus
Chemical Science, 2013, 4, 4267
1514728 CIFC34 H30 Au O4 P S2P c a 2123.574; 11.1504; 23.342
90; 90; 90
6135.7Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.
The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus
Chemical Science, 2013, 4, 4267
1514729 CIFC15.5 H15 Cl3 N2 Pt SP -19.6661; 13.0872; 15.6977
111.029; 90.575; 108.683
1738.24Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.
Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands
Chemical Science, 2013, 4, 4193
1514730 CIFC35 H33 B Cl F4 N2 P Pt S2P -19.4153; 12.0408; 16.6958
102.425; 100.136; 104.304
1737.82Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.
Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands
Chemical Science, 2013, 4, 4193
1514731 CIFC35 H33 B2 F8 N2 P Pt S2P 1 21/c 110.295; 9.8283; 34.0318
90; 94.67; 90
3431.99Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.
Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands
Chemical Science, 2013, 4, 4193
1514732 CIFC30 H42 N2 SiP 1 21/a 115.1354; 9.24; 20.128
90; 101.781; 90
2755.63Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.
Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis
Chemical Science, 2013, 4, 4212
1514733 CIFC38 H58 Mg N2 O2 SiP -111.294; 12.168; 13.604
96.759; 90.61; 90.961
1856.13Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.
Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis
Chemical Science, 2013, 4, 4212
1514734 CIFC44 H68 Mg N2 O3.5 SiP 1 21/n 110.031; 30.017; 16.556
90; 104.903; 90
4817.34Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.
Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis
Chemical Science, 2013, 4, 4212
1514735 CIFC49 H72 Ca N2 O3 SiP 1 21/n 110.2642; 22.7621; 20.7835
90; 98.249; 90
4805.5Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.
Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis
Chemical Science, 2013, 4, 4212
1514736 CIFC46 H71 N2 O4 Si SrP 1 21 110.37; 18.852; 12.632
90; 113.607; 90
2262.83Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.
Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis
Chemical Science, 2013, 4, 4212
1514737 CIFC20 H18 F3 N3 O3C 1 2/c 127.371; 7.0453; 18.8951
90; 99.01; 90
3598.7Lee, Min Hee; Yoon, Byungkwon; Kim, Jong Seung; Sessler, Jonathan L.
Naphthalimide trifluoroacetyl acetonate: a hydrazine-selective chemodosimetric sensor
Chemical Science, 2013, 4, 4121
1514738 CIFC47 H77 N2 Na O3 ZnP 21 21 2111.948; 15.878; 24.9404
90; 90; 90
4731.5Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva
Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion
Chemical Science, 2013, 4, 4259
1514739 CIFC35 H54 N2 ZnP -19.7795; 10.1033; 20.1669
90.336; 103.989; 118.932
1674.4Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva
Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion
Chemical Science, 2013, 4, 4259
1514740 CIFC71 H127 N2 Na O7 Zn2P 1 21/c 112.5177; 33.2445; 18.2146
90; 100.694; 90
7448.3Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva
Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion
Chemical Science, 2013, 4, 4259
1514741 CIFC39 H63 Li N2 ZnP b c a21.8628; 22.1892; 31.9347
90; 90; 90
15492.1Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva
Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion
Chemical Science, 2013, 4, 4259
1514742 CIFC45 H50 Au2 Cl N2 PP -19.2833; 14.4759; 16.9188
68.109; 81.38; 86.27
2085.74Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva
Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion
Chemical Science, 2013, 4, 4259
1514743 CIFC18 H12 Br F3 O2P 1 21 111.822; 47.948; 12.119
90; 104.545; 90
6649Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
Chemical Science, 2013, 4, 4146
1514744 CIFC22 H19 F3 O2P 1 21 16.039; 27.449; 11.299
90; 104.404; 90
1814Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
Chemical Science, 2013, 4, 4146
1514745 CIFC19 H20 N2 SP 21 21 217.934; 10.719; 18.419
90; 90; 90
1566.4Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
Chemical Science, 2013, 4, 4146
1514746 CIFC18 H17 F3 O2C 1 2 119.358; 9.419; 8.186
90; 90.979; 90
1492.4Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
Chemical Science, 2013, 4, 4146
1514747 CIFC31 H32 Cl2 N2 O4P -18.3666; 10.8236; 17.2119
84.42; 79.713; 75.288
1481.1Ghorai, Suman; Sumrak, Joseph C.; Hutchins, Kristin M.; Bučar, Dejan-Krešimir; Tivanski, Alexei V.; MacGillivray, Leonard R.
From co-crystals to functional thin films: photolithography using [2+2] photodimerization
Chemical Science, 2013, 4, 4304
1514748 CIFC160 H178 Cd3 N14 O27 Ti4P 6 2 232.0273; 32.0273; 29.1427
90; 90; 120
25888.2Xuan, Weimin; Ye, Chengcheng; Zhang, Mengni; Chen, Zhijie; Cui, Yong
A chiral porous metallosalan-organic framework containing titanium-oxo clusters for enantioselective catalytic sulfoxidation
Chemical Science, 2013, 4, 3154
1514749 CIFC24 H16 B2 O3P 1 21/n 19.4797; 45.49; 21.7415
90; 92.764; 90
9364.7Dimitrijević, Elena; Taylor, Mark S.
9-Hetero-10-boraanthracene-derived borinic acid catalysts for regioselective activation of polyols
Chemical Science, 2013, 4, 3298
1514750 CIFC26 H22 B2 N2 OP b c a10.6981; 14.3379; 26.3743
90; 90; 90
4045.5Dimitrijević, Elena; Taylor, Mark S.
9-Hetero-10-boraanthracene-derived borinic acid catalysts for regioselective activation of polyols
Chemical Science, 2013, 4, 3298
1514752 CIFC47 H97 N O6 S Si9P -113.583; 15.995; 16.961
110.618; 111.892; 93.2
3125.1Brady, Patrick B.; Albert, Brian J.; Akakura, Matsujiro; Yamamoto, Hisashi
Controlling stereochemistry in polyketide synthesis: 1,3- vs. 1,2-asymmetric induction in methyl ketone aldol additions to β-super siloxy aldehydes
Chemical Science, 2013, 4, 3223
1514754 CIFC79.5 H115.5 Co3 N8.5 O34.5P n m a17.564; 25.629; 20.8
90; 90; 90
9363Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun
Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters
Chemical Science, 2013, 4, 3232
1514755 CIFC79.5 H109.5 Co3 N8.5 O31.5P n m a17.5608; 25.3474; 20.8804
90; 90; 90
9294.3Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun
Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters
Chemical Science, 2013, 4, 3232
1514756 CIFC78 H106 Co3 N8 O31P n m a17.446; 27.758; 18.762
90; 90; 90
9086Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun
Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters
Chemical Science, 2013, 4, 3232
1514757 CIFC122 H178 Co6 N14 O46I m -327.2496; 27.2496; 27.2496
90; 90; 90
20233.9Li, Jia; Huang, Peng; Wu, Xue-Ru; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun
Metal-organic frameworks displaying single crystal-to-single crystal transformation through postsynthetic uptake of metal clusters
Chemical Science, 2013, 4, 3232
1514759 CIFC18 H18 I2 O2P 21 21 217.7537; 8.7833; 28.0793
90; 90; 90
1912.29Gómez-Bengoa, Enrique; García, Jesús M.; Jiménez, Sandra; Lapuerta, Irati; Mielgo, Antonia; Odriozola, José M.; Otazo, Itziar; Razkin, Jesús; Urruzuno, Iñaki; Vera, Silvia; Oiarbide, Mikel; Palomo, Claudio
Asymmetric synthesis of propargylic alcohols via aldol reaction of aldehydes with ynals promoted by prolinol ether‒transition metal‒Brønsted acid cooperative catalysis
Chemical Science, 2013, 4, 3198
1514762 CIFC95 H74 B Cl6 O4 P2 RhP 1 21/c 119.3718; 20.1092; 21.506
90; 93.7932; 90
8359.34Raskatov, Jevgenij A.; Thompson, Amber L.; Cowley, Andrew R.; Claridge, Timothy D. W.; Brown, John M.
Chiral recognition in contact ion-pairs; observation, characterization and analysis
Chemical Science, 2013, 4, 3140
1514763 CIFC98 H80 B Cl6 O5 P2 RhP 21 21 2115.7224; 20.2138; 25.7426
90; 90; 90
8181.2Raskatov, Jevgenij A.; Thompson, Amber L.; Cowley, Andrew R.; Claridge, Timothy D. W.; Brown, John M.
Chiral recognition in contact ion-pairs; observation, characterization and analysis
Chemical Science, 2013, 4, 3140
1514764 CIFC96 H76 B Cl8 O4 P2 RhP 1 21 111.8286; 25.5279; 14.3047
90; 111.974; 90
4005.65Raskatov, Jevgenij A.; Thompson, Amber L.; Cowley, Andrew R.; Claridge, Timothy D. W.; Brown, John M.
Chiral recognition in contact ion-pairs; observation, characterization and analysis
Chemical Science, 2013, 4, 3140
1514765 CIFC200 H256 Si8P 1 2/n 116.179; 17.461; 32.012
90; 95.835; 90
8997Matsuno, Taisuke; Kamata, Sho; Hitosugi, Shunpei; Isobe, Hiroyuki
Bottom-up synthesis and structures of π-lengthened tubular macrocycles
Chemical Science, 2013, 4, 3179
1514766 CIFC58 H78 Br6 Dy N9 O14 Zn2P b c a22.0395; 16.0165; 39.3819
90; 90; 90
13901.6Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang
Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh
Chemical Science, 2013, 4, 3310
1514767 CIFC54 H62 Br6 Dy N9 O10 Zn2P b c a20.5186; 16.4699; 37.585
90; 90; 90
12701.4Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang
Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh
Chemical Science, 2013, 4, 3310
1514768 CIFC58 H78 Br6 Dy N9 O14 Zn2P b c a21.893; 15.9613; 39.306
90; 90; 90
13735.1Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang
Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh
Chemical Science, 2013, 4, 3310
1514769 CIFC67 H101 Ag2 F3 N4 O6 SP -110.5882; 16.8592; 20.8
74.883; 79.955; 76.103
3454.7Tate, Brandon K.; Wyss, Chelsea M.; Bacsa, John; Kluge, Kelly; Gelbaum, Leslie; Sadighi, Joseph P.
A dinuclear silver hydride and an umpolung reaction of CO2
Chemical Science, 2013, 4, 3068

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