Information card for entry 4340470

Structure parameters

• Formula: C48.5 H33 Br10 Cl N4 O4 Zn
• Calculated formula: C48.5 H33 Br10 Cl N4 O4 Zn
• SMILES: Brc1c2[n]3[Zn]45([O](C)C2(OC)c2ccccc2)([O](C)C(OC)(c2[n]4c(=C(c4n5c(Br)c(Br)c4Br)c4ccccc4)c(Br)c2Br)c2ccccc2)n2c(c(Br)c(Br)c2Br)C(=c3c1Br)c1ccccc1.C(Cl)Cl
• Title of publication: Pitfalls in Bromination Reactions of Zinc Porphyrins: Two-Sided Ring Opening of the Porphyrin Macrocycle.
• Authors of publication: Nandi, Goutam; Titi, Hatem M.; Goldberg, Israel
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 7894
• a: 22.0103 ± 0.0009 Å
• b: 21.6959 ± 0.0008 Å
• c: 22.7148 ± 0.0008 Å
• α: 90°
• β: 90.858 ± 0.001°
• γ: 90°
• Cell volume: 10845.9 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1347
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No