Information card for entry 2103829

Structure parameters

• Formula: C62 H101.4 Cl Co N14 Na O22.7 P
• Calculated formula: C62 H99.4 Cl Co N14 Na O22.7 P
• SMILES: [Co]1234(N(=O)=O)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)OP(=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.[Na+].[Cl-].O.O.O.O.O.O.O
• Title of publication: Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins
• Authors of publication: Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 51 - 59
• a: 15.912 ± 0.005 Å
• b: 22.18 ± 0.008 Å
• c: 24.725 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8726 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1297
• Residual factor for significantly intense reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.3217
• Weighted residual factors for all reflections included in the refinement: 0.3363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.527
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes