Information card for entry 4341728

Structure parameters

• Common name: NiTPP(NO2)Br6
• Chemical name: 2-Nitro-7,8,12,13,17,18-hexabromo-meso-tetraphenylporphyrinato Nickel(II)
• Formula: C44 H21 Br6 N5 Ni O2
• Calculated formula: C44 H21 Br6 N5 Ni O2
• SMILES: Brc1c2=C(c3ccccc3)c3[n]4[Ni]56n2c(=C(c2[n]6c(=C(c6ccccc6)c6n5c(C(=c4c(N(=O)=O)c3)c3ccccc3)c(Br)c6Br)c(Br)c2Br)c2ccccc2)c1Br
• 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: 14.211 ± 0.005 Å
• b: 14.367 ± 0.005 Å
• c: 19.651 ± 0.005 Å
• α: 89.091 ± 0.005°
• β: 89.869 ± 0.005°
• γ: 89.984 ± 0.005°
• Cell volume: 4012 ± 2 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: 0.1191
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No