Information card for entry 7101479

Structure parameters

• Common name: Bis((10,15,20-triphenylporphyrinato-5-yl)nickel(ii))amine
• Chemical name: Bis[(10,15,20-triphenylporphyrinato-5-yl)nickel(II)]amine
• Formula: C76 H47 N9 Ni2
• Calculated formula: C76 H47 N9 Ni2
• SMILES: [Ni]123[N]4C5=C(c6n3c(C(=C3[N]2=C(C(=C2N1C(=C(C=4C=C5)NC1=C4N5[Ni]78[N]9=C1C=CC9=C(c1n7c(cc1)C(=C1[N]8=C(C=C1)C(=C5C=C4)c1ccccc1)c1ccccc1)c1ccccc1)C=C2)c1ccccc1)C=C3)c1ccccc1)cc6)c1ccccc1
• Title of publication: New palladium catalysed reactions of bromoporphyrins: synthesis and crystal structures of nickel(II) complexes of primary 5-aminoporphyrin, 5,5'-bis(porphyrinyl) secondary amine, and 5-hydroxyporphyrin
• Authors of publication: Louisa J. Esdaile; D.P.Arnold; M.Senge
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 40
• a: 12.479 ± 0.0009 Å
• b: 14.1516 ± 0.0009 Å
• c: 16.1406 ± 0.0011 Å
• α: 101.538 ± 0.001°
• β: 99.854 ± 0.001°
• γ: 95.816 ± 0.001°
• Cell volume: 2724.3 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No