Information card for entry 4000130

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(n3c2cccc(c2)C)c2ccccn2)[n]2ccccc2c2[n]1nc(n2c1cccc(c1)C)c1ccccn1
• Journal of publication: Chemistry of Materials
• Year of publication: 2002
• a: 21.851 ± 0.003 Å
• b: 13.4113 ± 0.0015 Å
• c: 16.859 ± 0.003 Å
• α: 90°
• β: 128.153 ± 0.009°
• γ: 90°
• Cell volume: 3885 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.132
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No