Information card for entry 7214971

Structure parameters

• Formula: C18 H18 Fe N12 O4 S
• Calculated formula: C18 H18 Fe N12 O4 S
• SMILES: O=S(=O)([O-])[O-].[Fe]123([n]4cc[nH]c4c4[n]1cc[nH]4)([n]1cc[nH]c1c1[n]2cc[nH]1)[n]1c(c2[n]3cc[nH]2)[nH]cc1
• 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: 12.8616 ± 0.0004 Å
• b: 12.8616 ± 0.0004 Å
• c: 14.383 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2379.25 ± 0.14 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: 0.0443
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No