Information card for entry 7214963

Structure parameters

• Formula: C18 H18 N12 Ni O4 S
• Calculated formula: C18 H18 N12 Ni O4 S
• SMILES: c1c[nH]c2[n]1[Ni]13([n]4c(c5[n]1cc[nH]5)[nH]cc4)([n]1cc[nH]c21)[n]1cc[nH]c1c1[n]3cc[nH]1.O=S(=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: 12.6811 ± 0.0004 Å
• b: 12.6811 ± 0.0004 Å
• c: 14.2077 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2284.74 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No