Information card for entry 7101480

Structure parameters

• Common name: (5-Hydroxy-10,15,20-triphenylporphyrinato)nickel(ii)
• Chemical name: (5-Hydroxy-10,15,20-triphenylporphyrinato)nickel(II)
• Formula: C38 H24 N4 Ni O
• Calculated formula: C38 H24 N4 Ni O
• SMILES: [Ni]123[N]4C5=C(c6n3c(C(=C3[N]2=C(C(=C2N1C(=C(C=4C=C5)O)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: 9.6815 ± 0.0019 Å
• b: 12.028 ± 0.002 Å
• c: 12.986 ± 0.003 Å
• α: 69.02 ± 0.03°
• β: 77.92 ± 0.03°
• γ: 85.14 ± 0.03°
• Cell volume: 1380.6 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No