Information card for entry 7038749

Structure parameters

• Formula: C51 H69 Cl2 Fe N9 O8
• Calculated formula: C51 H69 Cl2 Fe N9 O8
• SMILES: c12C=[N]([C@@H](c3ccccc3)C)[Fe]34([n]1ccn2CCCCC)([n]1c(C=[N]3[C@@H](c2ccccc2)C)n(cc1)CCCCC)[n]1c(C=[N]4[C@@H](c2ccccc2)C)n(cc1)CCCCC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Spin crossover properties of enantiomers, co-enantiomers, racemates, and co-racemates.
• Authors of publication: Qin, Long-Fang; Pang, Chun-Yan; Han, Wang-Kang; Zhang, Feng-Li; Tian, Lei; Gu, Zhi-Guo; Ren, Xuehong; Li, Zaijun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7340 - 7348
• a: 17.4496 ± 0.0004 Å
• b: 17.4496 ± 0.0004 Å
• c: 17.4496 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5313.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No