Information card for entry 1503509

Structure parameters

• Chemical name: [5-Azido-10,20-diphenylporphyrinato]nickel(II)
• Formula: C32 H19 N7 Ni
• Calculated formula: C32 H19 N7 Ni
• SMILES: [Ni]123[n]4c5=C(N=N#N)c6n3c(C(=c3[n]2c(C=c2n1c(=C(c4cc5)c1ccccc1)cc2)cc3)c1ccccc1)cc6
• Title of publication: Catalyst-free aromatic nucleophilic substitution of meso-bromoporphyrins with azide anion: efficient synthesis and structural analyses of meso-azidoporphyrins.
• Authors of publication: Yamashita, Ken-ichi; Kataoka, Kazuyuki; Asano, Motoko S.; Sugiura, Ken-ichi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 190 - 193
• a: 22.06 ± 0.0019 Å
• b: 6.295 ± 0.0006 Å
• c: 34.93 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4850.6 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1384
• 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