Information card for entry 7038748

Structure parameters

• Formula: C48 H63 Cl2 Fe N9 O8
• Calculated formula: C48 H63 Cl2 Fe N9 O8
• SMILES: c1c[n]2[Fe]34([n]5ccn(CCCC)c5C=[N]3[C@@H](C)c3ccccc3)([n]3ccn(CCCC)c3C=[N]4[C@@H](C)c3ccccc3)[N](=Cc2n1CCCC)[C@@H](C)c1ccccc1.[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: 12.7337 ± 0.0012 Å
• b: 12.7337 ± 0.0012 Å
• c: 28.004 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3932.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No