Information card for entry 2015947

Structure parameters

• Chemical name: Diaqua[methyl 4-O-benzyl-2,3,6-tri-O-(2-picolyl)-α-D-mannopyranoside]cobalt(II) bis(perchlorate) monohydrate
• Formula: C32 H41 Cl2 Co N3 O17
• Calculated formula: C32 H41 Cl2 Co N3 O17
• SMILES: [Co]123([O]([C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4[O]1Cc1[n]3cccc1)OCc1ccccc1)COCc1ccccn1)OC)Cc1[n]2cccc1)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Diaqua[methyl 4-<i>O</i>-benzyl-2,3,6-tri-<i>O</i>-(2-picolyl)-α-<small>D</small>-mannopyranoside]cobalt(II) bis(perchlorate) monohydrate: partial coordination of a ligand derived from <small>D</small>-mannose
• Authors of publication: Cisnetti, Federico; Guillot, Regis; Thérisod, Michel; Policar, Clotilde
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m201 - m203
• a: 10.7451 ± 0.0004 Å
• b: 11.0327 ± 0.0004 Å
• c: 31.2265 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3701.8 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0377
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes