Information card for entry 4341724

Structure parameters

• Common name: NiTPP(NO2)Br2(Py)
• Chemical name: 2-Nitro-5,10,12,13,15,20-diphenylporphyrinato Nickel(II)
• Formula: C61 H40 N6 Ni O2
• Calculated formula: C61 H40 N6 Ni O2
• SMILES: c12=C(c3ccc4C(=c5c(cc6C(=c7ccc8=C(c(c(c1c1ccccc1)c1ccccc1)[n]2[Ni](n78)([n]56)(n34)[n]1ccccc1)c1ccccc1)c1ccccc1)N(=O)=O)c1ccccc1)c1ccccc1
• 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: 11.938 ± 0.005 Å
• b: 12.248 ± 0.005 Å
• c: 17.642 ± 0.005 Å
• α: 109.644 ± 0.005°
• β: 99.08 ± 0.005°
• γ: 94.664 ± 0.005°
• Cell volume: 2373.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No