Information card for entry 4116779

Structure parameters

• Formula: C60 H84 Cl7 Co N6 O14
• Calculated formula: C60 H74 Cl7 Co N6 O14
• SMILES: [Co]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)cc2)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)cc3)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)cc6)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)([NH]1CCC[C@H]1CO)[NH]1CCC[C@H]1CO.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-].O.O.O.O
• Title of publication: Kinetic and Structural Factors Governing Chiral Recognition in Cobalt(III) Chiroporphyrin-Amino Alcohol Complexes
• Authors of publication: Jean-Pierre Simonato; Jacques Pécaut; Jean-Claude Marchon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 7363 - 7364
• a: 20.0467 ± 0.0001 Å
• b: 20.0467 ± 0.0001 Å
• c: 29.9368 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10418.9 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections: 0.2055
• Weighted residual factors for significantly intense reflections: 0.1876
• Goodness-of-fit parameter for all reflections: 1.096
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No