Information card for entry 4512905

Structure parameters

• Formula: C38 H22 Fe N12 S2
• Calculated formula: C38 H22 Fe N12 S2
• SMILES: c1ccc2c3c4c(ccc[n]4[Fe]4([n]13)(N=C=S)(N=C=S)[n]1cccc3c1c1c(ccc[n]41)c1[nH]c(nc31)c1cccnc1)c1[nH]c(nc21)c1cccnc1
• Title of publication: Structural Distortion Controlled Spin-Crossover Behavior
• Authors of publication: Yang, Qian; Cheng, Xin; Gao, Chen; Wang, BingWu; Wang, ZheMing; Gao, Song
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2565
• a: 12.4943 ± 0.0005 Å
• b: 9.844 ± 0.0004 Å
• c: 26.5445 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3264.8 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No