Information card for entry 4000129

Structure parameters

• Formula: C40 H30 Fe N12 S2
• Calculated formula: C40 H30 Fe N12 S2
• SMILES: S=C=N[Fe]12(N=C=S)([n]3ccccc3c3[n]2nc(n3c2ccc(cc2)C)c2ccccn2)[n]2ccccc2c2[n]1nc(n2c1ccc(cc1)C)c1ccccn1
• Title of publication: A Novel Bis(trans-thiocyanate)iron(II) Spin Transition Molecular Material with Bidentate Triaryltriazole Ligands and its Bis(cis-thiocyanate)iron(II) High-spin Isomer
• Authors of publication: Dunru Zhu; Yan Xu; Zhi Yu; Zijian Guo; Xiaozeng You; Hai Sang
• Journal of publication: Chemistry of Materials
• Year of publication: 2002
• a: 9.12 ± 0.003 Å
• b: 9.2563 ± 0.0018 Å
• c: 11.576 ± 0.002 Å
• α: 76.256 ± 0.015°
• β: 76.405 ± 0.018°
• γ: 84.983 ± 0.019°
• Cell volume: 922.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No