Information card for entry 7214973

Structure parameters

• Formula: C18 H18 Co N12 O4 S
• Calculated formula: C18 H18 Co N12 O4 S
• SMILES: [Co]123([n]4c([nH]cc4)c4[n]1cc[nH]4)([n]1c([nH]cc1)c1[n]2cc[nH]1)[n]1c([nH]cc1)c1[n]3cc[nH]1.S(=O)(=O)([O-])[O-]
• Title of publication: Anion and pH induced spontaneous resolution of Δ- and Λ-[M(H2Biim)3]SO4 (M = Ru2+, Co2+, Ni2+, Mn2+, Fe2+, and Zn2+) enantiomers
• Authors of publication: Tan, Yu-Hui; Wu, Jin-Ji; Zhou, Hai-Yun; Yang, Li-Fei; Ye, Bao-Hui
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 8117
• a: 12.561 ± 0.003 Å
• b: 20.722 ± 0.004 Å
• c: 23.556 ± 0.005 Å
• α: 90°
• β: 99.26 ± 0.03°
• γ: 90°
• Cell volume: 6051 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No