Information card for entry 4341726

Structure parameters

• Common name: ZnTPP(NO2)Br2
• Chemical name: 2-Nitro-12,13-dibromo-5,10,15,20-tetraphenylporphyrinato zinc(II)
• Formula: C45 H29 Br2 N5 O5 Zn
• Calculated formula: C45 H29 Br2 N5 O5 Zn
• SMILES: c12=C(c3ccc4=C(c5c(c(c6C(=c7ccc8C(=c(cc1N(=O)=O)n2[Zn]([n]78)(n56)([n]34)[OH]C)c1ccccc1)c1ccccc1)Br)Br)c1ccccc1)c1ccccc1.O.O
• Title of publication: Synthesis, Spectral, and Electrochemical Studies of Electronically Tunable β-Substituted Porphyrins with Mixed Substituent Pattern.
• Authors of publication: Kumar, Ravi; Sankar, Muniappan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141120083817000
• a: 12.4902 ± 0.0016 Å
• b: 13.544 ± 0.002 Å
• c: 14.3812 ± 0.0019 Å
• α: 107.593 ± 0.007°
• β: 108.531 ± 0.007°
• γ: 103.813 ± 0.008°
• Cell volume: 2042.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2755
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2598
• Weighted residual factors for all reflections included in the refinement: 0.3665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No