Information card for entry 4326204

Structure parameters

• Formula: C54 H77 Co N6 O17
• Calculated formula: C54 H77 Co N6 O17
• SMILES: [C@]12([C@@]([C@@H](C3[C@@]([C@]45[C@@]([C@@H](C6C=C7C([C@@H](C8=C(C9[C@]([C@H]([C@H]1[N]=9[Co](C#N)(C#N)([N]2=3)([N]4=6)N78)CC(=O)OC)(C)CCC(=O)OC)C)CCC(=O)OC)(C)C)CCC(=O)OC)(C)CC(=O)O5)(C)O)CCC(=O)OC)(C)CC(=O)OC)C.CO.O
• Title of publication: Probing the Nature of the CoIII Ion in Corrins: The Structural and Electronic Properties of Dicyano- and Aquacyanocobyrinic Acid Heptamethyl Ester and a Stable Yellow Dicyano- and Aquacyanocobyrinic Acid Heptamethyl Ester
• Authors of publication: Susan M. Chemaly; Kenneth L. Brown; Manuel A. Fernandes; Orde Q. Munro; Craig Grimmer; Helder M. Marques
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8700 - 8718
• a: 9.4852 ± 0.0004 Å
• b: 18.9342 ± 0.0008 Å
• c: 31.3583 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5631.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No