Information card for entry 7220474

Structure parameters

• Formula: C88 H48 Br8 Fe2 N8 O
• Calculated formula: C88 H48 Br8 Fe2 N8 O
• SMILES: c12=C(c3[n]4[Fe]56(n2c(=C(c2ccc(Br)cc2)c2[n]6c(=C(c6ccc(cc6)Br)c6n5c(cc6)C(=c4cc3)c3ccc(Br)cc3)cc2)cc1)O[Fe]123[n]4c5=C(c6n1c(C(=c1[n]2c(C(=c2n3c(=C(c4cc5)c3ccc(Br)cc3)cc2)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1)cc6)c1ccc(Br)cc1)c1ccc(Br)cc1
• 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: 28.406 ± 0.002 Å
• b: 15.1613 ± 0.0011 Å
• c: 19.2086 ± 0.0016 Å
• α: 90°
• β: 99.473 ± 0.009°
• γ: 90°
• Cell volume: 8159.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1736
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No