Information card for entry 4506169

Structure parameters

• Formula: C60 H64 Cu2 N4 O8
• Calculated formula: C60 H64 Cu2 N4 O8
• SMILES: [Cu]123([O]4[Cu]5(Oc6c(c7c4cccc7)cccc6)([O]3c3ccccc3c3ccccc3O1)[NH2][C@@H]1CCCC[C@H]1[NH2]5)[NH2][C@@H]1CCCC[C@H]1[NH2]2.c1(O)ccccc1c1ccccc1O.c1(c(O)cccc1)c1c(O)cccc1
• Title of publication: Crystallization-Induced Dynamic Resolution of Stereolabile Biaryl Derivatives Involving Supramolecular Interactions
• Authors of publication: Degenbeck, H.; Felten, A.-S.; Etxebarria, J.; Escudero-Adán, E. C.; Benet-Buchholz, J.; Vidal-Ferran, A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2719
• a: 30.212 ± 0.008 Å
• b: 14.544 ± 0.003 Å
• c: 19.125 ± 0.004 Å
• α: 90°
• β: 117.215 ± 0.008°
• γ: 90°
• Cell volume: 7473 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No