Information card for entry 7110087

Structure parameters

• Formula: C79 H131 Co N13 O27 P
• Calculated formula: C79 H109 Co N13 O27 P
• 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: 15.8504 ± 0.0003 Å
• b: 21.6765 ± 0.0004 Å
• c: 26.2587 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9022 ± 0.3 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: 0.0477
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No