Information card for entry 7101481

Structure parameters

• Common name: (5-Amino-10,15,20-triphenylporphyrinato)nickel(ii)
• Chemical name: (5-Amino-10,15,20-triphenylporphyrinato)nickel(II)
• Formula: C38 H25 N5 Ni
• Calculated formula: C38 H25 N5 Ni
• SMILES: [Ni]123N4C5=C(C6=[N]3C(=C(c3n2c(C(=C2[N]1=C(C(=C4C=C5)N)C=C2)c1ccccc1)cc3)c1ccccc1)C=C6)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: 6.4778 ± 0.0002 Å
• b: 19.0155 ± 0.0006 Å
• c: 22.2824 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2744.72 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No