Information card for entry 1516362

Structure parameters

• Formula: C72 H128.5 Co N14 O29 P
• Calculated formula: C71.1 H126.3 Co N14 O28.8 P
• SMILES: [Co]1234(N5[C@@]6([C@@]([C@@H](C5=C(C5[C@@]([C@@H](C(=CC7C([C@@H](C(=C(C8[C@]([C@H]([C@H]6[N]3=8)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O[P@](=O)(O[C@H]3[C@H]([C@H](O[C@@H]3CO)n3c[n]4c4cc(c(cc34)C)C)O)[O-])C)[N]2=7)CCC(=O)N)(C)C)[N]1=5)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)C#N.OCCC.OCCC.OCCC.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Electron densities of three B12 vitamins.
• Authors of publication: Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 29
• Pages of publication: 8366 - 8378
• a: 15.831 ± 0.003 Å
• b: 22.374 ± 0.004 Å
• c: 25.304 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8963 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.07
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.066
• RFsqd: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 2.618
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No