Information card for entry 4115769

Structure parameters

• Formula: C64 H84 Cl7 Co N6 O12
• Calculated formula: C64 H84 Cl7 Co N6 O12
• SMILES: c12=C(c3n4[Co]56([n]2c(cc1)C(=c1n5c(=C(c2ccc(=C(c4cc3)[C@@H]3C(C)(C)[C@@H]3C(=O)OC)[n]62)[C@@H]2C(C)(C)[C@@H]2C(=O)OC)cc1)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)([NH2][C@@H](C(=O)OC)[C@H](C)CC)[NH2][C@@H](C(=O)OC)[C@H](C)CC)[C@@H]1C(C)(C)[C@@H]1C(=O)OC.C(Cl)(Cl)Cl.[Cl-].C(Cl)(Cl)Cl
• Title of publication: Three-Point versus Two-Point Attachment of (R)- and (S)-Amino Acid Methyl Esters to a Cobalt(III) Chiroporphyrin: Implications for the Analysis of Amino Acid Enantiomers by 1H NMR Spectroscopy
• Authors of publication: Magalie Claeys-Bruno; Dawn Toronto; Jacques Pécaut; Michel Bardet; Jean-Claude Marchon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11067 - 11068
• a: 24.378 ± 0.012 Å
• b: 12.601 ± 0.004 Å
• c: 12.28 ± 0.007 Å
• α: 90°
• β: 113.7 ± 0.05°
• γ: 90°
• Cell volume: 3454 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No