Information card for entry 7220475

Structure parameters

• Formula: C46.5 H29.5 Br4 Cl Fe N4.75 O0.75
• Calculated formula: C44 H24 Br4 Cl Fe N4
• SMILES: n12c3ccc1C(=c1[n]4c(cc1)C(=c1n5c(=C(c6[n](c(=C3c3ccc(cc3)Br)cc6)[Fe]245Cl)c2ccc(cc2)Br)cc1)c1ccc(cc1)Br)c1ccc(cc1)Br
• Title of publication: Self-assembly and nonlinear optical properties of (μ-oxo)bis[meso-tetrakis(p-bromophenyl-porphyrinato)iron(iii)]
• Authors of publication: Hou, Yuxia; Zhu, Yingzhong; Sun, Junshan; Zhang, Xiaomei; Tian, Yupeng; Jiang, Jianzhuang
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 25
• Pages of publication: 4699
• a: 14.2862 ± 0.0011 Å
• b: 15.307 ± 0.003 Å
• c: 19.102 ± 0.003 Å
• α: 90°
• β: 94.637 ± 0.008°
• γ: 90°
• Cell volume: 4163.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No