Information card for entry 7110085

Structure parameters

• Formula: C70 H92 Co N14 O34 P
• Calculated formula: C70 H92 Co N14 O34 P
• SMILES: C([C@H]1[C@@]([C@]2([N]3[Co]456([N]7[C@@H]2[C@@H]([C@](C=7C(=C2[N]5=C(C=C5N4C(=C(C1=3)C)[C@]([C@@H]5CCC(=O)N)(CC(=O)N)C)C([C@@H]2CCC(=O)N)(C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)n1c2c([n]6c1)cc(c(c2)C)C)[O-])C)C)CC(=O)N)C#Cc1ccc(N(=O)=O)cc1)C)(CC(=O)N)C)CC(=O)N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Reduction-free synthesis of stable acetylide cobalamins
• Authors of publication: Mikolaj Chrominski; Agnieszka Lewalska; Dorota Gryko
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11406
• a: 12.8063 ± 0.0003 Å
• b: 22.7406 ± 0.0006 Å
• c: 29.1298 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8483.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No