Information card for entry 7038750

Structure parameters

• Formula: C51 H69 Cl2 Fe N9 O8
• Calculated formula: C51 H69 Cl2 Fe N9 O8
• SMILES: [N]1([C@@H](C)c2ccccc2)[Fe]23([n]4c(C=1)n(cc4)CCCCC)([n]1c(C=[N]2[C@@H](C)c2ccccc2)n(cc1)CCCCC)[n]1c(C=[N]3[C@@H](C)c2ccccc2)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: 17.467 ± 0.002 Å
• b: 17.467 ± 0.002 Å
• c: 17.467 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5329.1 ± 1.1 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: 0.062
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No