Information card for entry 2207828

Structure parameters

• Chemical name: Potassium cis-[(R)-aspartato(2-)][(S)-aspartato(2-)]cobaltate(III) 3.5-hydrate
• Formula: C8 H17 Co K N2 O11.5
• Calculated formula: C8 H16 Co K N2 O11
• SMILES: [Co]1234(OC(=O)[C@@H]([NH2]1)CC(=O)O2)OC(=O)[C@H]([NH2]3)CC(=O)O4.[K+].O.O.O
• Title of publication: Potassium <i>cis</i>-[(<i>R</i>)-aspartato(2‒)][(<i>S</i>)-aspartato(2‒)]cobaltate(III) 3.5-hydrate at 120K
• Authors of publication: Versiane, Otavio; Felcman, Judith; Miranda, Jussara Lopes de; Howie, R. Alan; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m52 - m55
• a: 12.4853 ± 0.0013 Å
• b: 12.4689 ± 0.0013 Å
• c: 9.6914 ± 0.0008 Å
• α: 90°
• β: 92.952 ± 0.007°
• γ: 90°
• Cell volume: 1506.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes