Information card for entry 4340468

Structure parameters

• Formula: C48 H36 N4 Zn
• Calculated formula: C48 H36 N4 Zn
• SMILES: [Zn]123[n]4c5C(=c6n3c(=C(c3[n]1c(=C(c1ccc(cc1)C)c1n2c(C(=c4cc5)c2ccc(cc2)C)cc1)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C
• 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: 9.5745 ± 0.0005 Å
• b: 9.261 ± 0.0005 Å
• c: 21.0029 ± 0.0011 Å
• α: 90°
• β: 99.734 ± 0.002°
• γ: 90°
• Cell volume: 1835.5 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No