Information card for entry 7244780

Structure parameters

• Formula: C39 H34 B2 Fe N6 S
• Calculated formula: C28 H24 B2 Fe N6
• Title of publication: 2D/3D spin crossover porous coordination polymers based on isomeric tetrapyridyl benzene ligands
• Authors of publication: Wu, Wei-Wei; Ruan, Ze-Yu; Shi, Chen-Guang; Mai, Jin-Tao; Cui, Wen; Ni, Zhao-Ping; Wu, Si-Guo; Tong, Ming-Liang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.0275 ± 0.0009 Å
• b: 15.8838 ± 0.0011 Å
• c: 9.5912 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 65
• Hermann-Mauguin space group symbol: C m m m
• Hall space group symbol: -C 2 2
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No