Crystallography Open Database
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COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 1514681 | CIF | C13 H11 Cl3 N2 O | P 21 21 21 | 11.2235; 11.7597; 20.531 90; 90; 90 | 2709.8 | Brindle, Cheyenne S.; Yeung, Charles S.; Jacobsen, Eric N. Chiral β-Iodoamines by Urea-Catalyzed Iodocyclization of Trichloroacetimidates. Chemical sciences journal, 2013, 4, 2100 |
| 1514682 | CIF | C28 H27 Cl N2 O S | P 21 21 21 | 11.741; 12.62; 15.891 90; 90; 90 | 2354.6 | Robinson, Emily R. T.; Fallan, Charlene; Simal, Carmen; Slawin, Alexandra M. Z.; Smith, Andrew D. Anhydrides as α,β-unsaturated acyl ammonium precursors: isothiourea-promoted catalytic asymmetric annulation processes Chemical Science, 2013, 4, 2193 |
| 1514683 | CIF | C44 H28 Cl3 F20 N O4 P Rh | P -1 | 11.5246; 12.6819; 17.2832 68.867; 84.99; 77.05 | 2296.1 | Dalton, Derek M.; Rappé, Anthony K; Rovis, Tomislav Perfluorinated Taddol Phosphoramidite as an L,Z-Ligand on Rh(I) and Co(-I): Evidence for Bidentate Coordination via Metal-C6F5 Interaction. Chemical science (Royal Society of Chemistry : 2010), 2013, 4, 2062-2070 |
| 1514684 | CIF | C44 H28 Cl F23 N O7 P Rh S | P -1 | 10.4903; 14.3946; 15.5781 78.012; 84.045; 72.01 | 2186.6 | Dalton, Derek M.; Rappé, Anthony K; Rovis, Tomislav Perfluorinated Taddol Phosphoramidite as an L,Z-Ligand on Rh(I) and Co(-I): Evidence for Bidentate Coordination via Metal-C6F5 Interaction. Chemical science (Royal Society of Chemistry : 2010), 2013, 4, 2062-2070 |
| 1514685 | CIF | C50 H33 F20 N O7 P Rh S | P -1 | 11.7155; 12.1131; 18.2303 70.901; 89.025; 83.198 | 2426.82 | Dalton, Derek M.; Rappé, Anthony K; Rovis, Tomislav Perfluorinated Taddol Phosphoramidite as an L,Z-Ligand on Rh(I) and Co(-I): Evidence for Bidentate Coordination via Metal-C6F5 Interaction. Chemical science (Royal Society of Chemistry : 2010), 2013, 4, 2062-2070 |
| 1514686 | CIF | C54 H52 Co F20 N2 O7 P | P -1 | 13.4123; 14.8876; 16.7728 94.268; 90.34; 97.344 | 3312.1 | Dalton, Derek M.; Rappé, Anthony K; Rovis, Tomislav Perfluorinated Taddol Phosphoramidite as an L,Z-Ligand on Rh(I) and Co(-I): Evidence for Bidentate Coordination via Metal-C6F5 Interaction. Chemical science (Royal Society of Chemistry : 2010), 2013, 4, 2062-2070 |
| 1514687 | CIF | C35 H48 Cl N3 O2 | P 1 21/c 1 | 10.3948; 12.9525; 25.0752 90; 92.424; 90 | 3373.1 | Despagnet-Ayoub, Emmanuelle; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Henling, Lawrence M.; Day, Michael W.; Labinger, Jay A.; Bercaw, John E. Unexpected rearrangements in the synthesis of an unsymmetrical tridentate dianionic N-heterocyclic carbene Chemical Science, 2013, 4, 2117 |
| 1514688 | CIF | C39 H53 B2 F8 N3 O3 | P -1 | 8.9329; 15.3817; 16.3064 79.606; 81.358; 75.254 | 2118.34 | Despagnet-Ayoub, Emmanuelle; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Henling, Lawrence M.; Day, Michael W.; Labinger, Jay A.; Bercaw, John E. Unexpected rearrangements in the synthesis of an unsymmetrical tridentate dianionic N-heterocyclic carbene Chemical Science, 2013, 4, 2117 |
| 1514689 | CIF | C79 H48 Cl5 | P -1 | 12.2674; 13.4426; 19.906 83.633; 76.942; 65.569 | 2910.8 | Xiao, Shengxiong; Kang, Seok Ju; Wu, Ying; Ahn, Seokhoon; Kim, Jong Bok; Loo, Yueh-Lin; Siegrist, Theo; Steigerwald, Michael L.; Li, Hexing; Nuckolls, Colin Supersized contorted aromatics Chemical Science, 2013, 4, 2018 |
| 1514690 | CIF | C16 H23 N O2 | P -1 | 8.796; 8.8679; 10.3885 75.311; 80.306; 71.263 | 738.95 | Millet, Anthony; Larini, Paolo; Clot, Eric; Baudoin, Olivier Ligand-controlled β-selective C(sp3)–H arylation of N-Boc-piperidines Chemical Science, 2013, 4, 2241 |
| 1514691 | CIF | C24 H28 F3 N O2 | P 1 21/c 1 | 9.7796; 10.0791; 21.9689 90; 96.101; 90 | 2153.2 | Millet, Anthony; Larini, Paolo; Clot, Eric; Baudoin, Olivier Ligand-controlled β-selective C(sp3)–H arylation of N-Boc-piperidines Chemical Science, 2013, 4, 2241 |
| 1514692 | CIF | C20 H29 N O2 | P -1 | 10.7367; 11.183; 16.106 76.241; 75.622; 77.643 | 1794.66 | Millet, Anthony; Larini, Paolo; Clot, Eric; Baudoin, Olivier Ligand-controlled β-selective C(sp3)–H arylation of N-Boc-piperidines Chemical Science, 2013, 4, 2241 |
| 1514693 | CIF | C21 H27 Br N O3.5 | P -1 | 8.953; 9.856; 14.208 89.921; 72.269; 70.983 | 1122.3 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514694 | CIF | C19 H22 Br N O4 | C 1 2 1 | 28.468; 6.5087; 10.903 90; 101.161; 90 | 1982 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514695 | CIF | C20 H27 N O4 | P n a 21 | 16.349; 11.424; 20.499 90; 90; 90 | 3828.6 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514696 | CIF | C21 H26 Cl N O4 | P 1 21/n 1 | 13.807; 9.648; 15.895 90; 95.425; 90 | 2107.9 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514697 | CIF | C19 H22 Cl N O3 | P 1 21/n 1 | 12.2391; 13.5132; 12.6257 90; 118.77; 90 | 1830.4 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514698 | CIF | C21 H26 Br N O3 | P 1 21/n 1 | 19.981; 10.4357; 20.133 90; 104.963; 90 | 4055.7 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514699 | CIF | C19 H25 N O3 | P 1 21/c 1 | 9.0052; 19.3148; 11.0511 90; 110.477; 90 | 1800.7 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514700 | CIF | C19 H25 N O3 | P 21 21 21 | 8.2536; 12.3017; 17.9593 90; 90; 90 | 1823.47 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514701 | CIF | C16 H20 N2 O3.33 | P 1 21 1 | 9.4884; 7.3139; 12.2804 90; 105.801; 90 | 820.02 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514702 | CIF | C19 H27 N O4 | P 1 21 1 | 10.7474; 7.1883; 12.3435 90; 112.278; 90 | 882.42 | Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts Chemical Science, 2013, 4, 2218 |
| 1514703 | CIF | C42 H34 B F15 O2 Sc | C 1 2/c 1 | 29.7078; 13.6826; 21.4688 90; 114.327; 90 | 7951.8 | Berkefeld, Andreas; Piers, Warren E.; Parvez, Masood; Castro, Ludovic; Maron, Laurent; Eisenstein, Odile Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide Chemical Science, 2013, 4, 2152 |
| 1514704 | CIF | C42 H36 B F15 Sc | P 1 21/n 1 | 13.9542; 16.0174; 17.9508 90; 97.5764; 90 | 3977.16 | Berkefeld, Andreas; Piers, Warren E.; Parvez, Masood; Castro, Ludovic; Maron, Laurent; Eisenstein, Odile Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide Chemical Science, 2013, 4, 2152 |
| 1514705 | CIF | C19 H21 N O3 | P -1 | 6.229; 11.758; 12.009 88.61; 77.64; 83.8 | 854.1 | McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C. Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors Chemical Science, 2013, 4, 2028 |
| 1514706 | CIF | C15 H12 F N O3 | P 1 21/n 1 | 14.6982; 4.5311; 19.448 90; 97.309; 90 | 1284.7 | McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C. Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors Chemical Science, 2013, 4, 2028 |
| 1514707 | CIF | C17 H17 N O6 S | P -1 | 5.707; 7.877; 18.99 98.61; 91.4; 91.03 | 844 | McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C. Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors Chemical Science, 2013, 4, 2028 |
| 1514708 | CIF | C15 H8 F5 N O3 | P 1 21 1 | 7.89; 5.6; 16.51 90; 102.65; 90 | 712 | McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C. Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors Chemical Science, 2013, 4, 2028 |
| 1514709 | CIF | C92 H96 Mo2 N4 O10 S2 | P -1 | 12.6203; 13.1151; 13.4075 81.395; 89.382; 84.039 | 2182.29 | Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Naseri, Vesal; Spilker, Thomas F. MM quadruple bonds supported by cyanoacrylate ligands. Extending photon harvesting into the near infrared and studies of the MLCT states Chemical Science, 2013, 4, 2105 |
| 1514710 | CIF | C88 H100 Mo2 N4 O11 | P -1 | 12.843; 16.816; 21.696 74.31; 76.48; 72.72 | 4247 | Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Naseri, Vesal; Spilker, Thomas F. MM quadruple bonds supported by cyanoacrylate ligands. Extending photon harvesting into the near infrared and studies of the MLCT states Chemical Science, 2013, 4, 2105 |
| 1514711 | CIF | C14 H12 N2 | P 1 21 1 | 12.1824; 7.56; 12.3739 90; 106.815; 90 | 1090.9 | Liu, 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 |
| 1514712 | CIF | C15 H17 N5 O2 | P 1 21/c 1 | 10.8034; 6.9959; 19.4702 90; 102.269; 90 | 1437.94 | Liu, 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 |
| 1514713 | CIF | C16 H11 N O S | P n a 21 | 23.0013; 5.0777; 11.154 90; 90; 90 | 1302.72 | Liu, 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 |
| 1514714 | CIF | C10 H5 F N2 S | P 1 21/n 1 | 6.7553; 9.2885; 14.5501 90; 95.168; 90 | 909.26 | Liu, 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 |
| 1514715 | CIF | C16 H12 N O2 S | P 1 | 6.0479; 8.1021; 14.5564 81.543; 83.748; 72.375 | 670.83 | Liu, 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 | CIF | C13 H13 F3 N2 O4 S | P -1 | 6.2339; 8.9683; 14.0067 81.624; 89.228; 75.671 | 750.42 | Samanta, 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 | CIF | C15 H17 F3 N2 O4 S | P 1 21/c 1 | 9.6013; 7.0186; 25.4572 90; 92.806; 90 | 1713.44 | Samanta, 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 | CIF | C37 H49.95 Ga Mn N2 O2 | P 1 21/n 1 | 10.1814; 20.4882; 16.7346 90; 103.158; 90 | 3399.16 | Turner, 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 | CIF | C34 H41 Ga Mo N2 O5 | P 43 21 2 | 9.083; 9.083; 41.8928 90; 90; 90 | 3456.19 | Turner, 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 | CIF | C34 H41 Ga N2 O5 W | P b n m | 9.15777; 35.5896; 21.105 90; 90; 90 | 6878.57 | Turner, 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 | CIF | C36 H41 Co2 Ga N2 O7 | P -1 | 8.8239; 19.5134; 21.404 90.0148; 89.9906; 90.0029 | 3685.43 | Turner, 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 | CIF | C33 H42 Ga Mn N2 O4 | P 1 21/m 1 | 8.86; 21.5544; 9.0818 90; 108.601; 90 | 1643.77 | Turner, 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 | CIF | C33 H41 Cl Co Ga N2 O4 | C 1 2/c 1 | 21.4272; 16.8902; 21.5723 90; 108.729; 90 | 7393.79 | Turner, 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 | CIF | C37 H48 Ga Mn N2 O2 | P -1 | 8.8327; 18.3781; 20.6752 90.0077; 90.0065; 85.7423 | 3346.91 | Turner, 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 | CIF | C65 H53 B Co F24 Ga N2 O4 | P -1 | 12.5663; 13.2686; 20.7262 78.4857; 83.9447; 83.4912 | 3352.25 | Turner, 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 | CIF | C16 H16 O4 S | P -1 | 10.8453; 12.173; 12.2364 109.364; 106.53; 98.626 | 1406.8 | Scheetz, 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 | CIF | C16 H14 Cl2 O4 | P -1 | 3.9099; 13.413; 14.207 82.606; 86.888; 82.453 | 731.9 | Scheetz, 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 | CIF | C34 H30 Au O4 P S2 | P c a 21 | 23.574; 11.1504; 23.342 90; 90; 90 | 6135.7 | Scheetz, 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 | CIF | C15.5 H15 Cl3 N2 Pt S | P -1 | 9.6661; 13.0872; 15.6977 111.029; 90.575; 108.683 | 1738.24 | Rosen, 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 | CIF | C35 H33 B Cl F4 N2 P Pt S2 | P -1 | 9.4153; 12.0408; 16.6958 102.425; 100.136; 104.304 | 1737.82 | Rosen, 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 |
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