Information card for entry 4327661

Structure parameters

• Common name: porphyrin
• Formula: C28 H38 Cl Fe N4
• Calculated formula: C32 H36 Cl Fe N4
• SMILES: c12=C(c3ccc4C(=c5ccc6[n]5[Fe]5([n]2c(cc1)C(=c1ccc(=C6C(C)C)n51)C(C)C)(Cl)n34)C(C)C)C(C)C
• Title of publication: High-Spin (meso-Tetraalkylporphyrinato)iron(III) Complexes As Studied by X-ray Crystallography, EPR, and Dynamic NMR Spectroscopies
• Authors of publication: Takahisa Ikeue; Yoshiki Ohgo; Akira Uchida; Mikio Nakamura; Hiroshi Fujii; Masataka Yokoyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1276 - 1281
• a: 17.514 ± 0.005 Å
• b: 9.666 ± 0.006 Å
• c: 16.368 ± 0.003 Å
• α: 90°
• β: 90.49 ± 0.02°
• γ: 90°
• Cell volume: 2771 ± 2 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: 0.0732
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.1239
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for significantly intense reflections: 1.118
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No