Information card for entry 4339212

Structure parameters

• Formula: C40.5 H28.5 Fe N8.5
• Calculated formula: C33 H23 Fe N7
• SMILES: C12c3ccccc3C3N1[Fe]14([cH]5c(cccc5N=C5c6ccccc6C(N45)Nc4cccc([cH]14)N=2)N=3)[n]1ccccc1
• Title of publication: Low-coordinate transition-metal complexes of a carbon-substituted hemiporphyrazine.
• Authors of publication: Cetin, Anil; Durfee, William S.; Ziegler, Christopher J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 6239 - 6241
• a: 31.61 ± 0.005 Å
• b: 11.9896 ± 0.0018 Å
• c: 18.876 ± 0.003 Å
• α: 90°
• β: 107.095 ± 0.003°
• γ: 90°
• Cell volume: 6837.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No