Information card for entry 7032607

Structure parameters

• Formula: C75 H72 Cl Fe2 N15 O8 S3
• Calculated formula: C75 H72 Cl Fe2 N15 O8 S3
• Title of publication: Lattice water molecules tuned spin-crossover for an iron(ii) complex with thermal hysteresis.
• Authors of publication: Luo, Yang-Hui; Yang, Li-Jing; Liu, Qing-Ling; Ling, Yang; Wang, Wei; Sun, Bai-Wang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 44
• Pages of publication: 16937 - 16942
• a: 10.5927 ± 0.0006 Å
• b: 27.0994 ± 0.0014 Å
• c: 14.2354 ± 0.0008 Å
• α: 90°
• β: 102.551 ± 0.005°
• γ: 90°
• Cell volume: 3988.7 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No