Information card for entry 7114394

Structure parameters

• Chemical name: 8,17-diethyl-7,18-dimethyl-12,13-diphenylazuliporphyrinnickel(II)
• Formula: C44 H35 N3 Ni
• Calculated formula: C44 H35 N3 Ni
• SMILES: [Ni]123c4c5c6cccccc6c4C=c4[n]1c(C=c1n3c(=Cc3[n]2c(=C5)c(c3CC)C)c(c1c1ccccc1)c1ccccc1)c(c4C)CC
• Title of publication: Organometallic chemistry of carbaporphyrinoids: synthesis and characterization of nickel(ii) and palladium(ii) azuliporphyrinsPart 20 of the series ‘Conjugated Macrocycles Related to the Porphyrins’. Part 19: S. R. Graham, D. A. Colby and T. D. Lash, Angew. Chem., 2002, in press.
• Authors of publication: Graham, Shelley R.; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 894
• a: 31.028 ± 0.002 Å
• b: 8.8409 ± 0.0006 Å
• c: 11.7434 ± 0.0008 Å
• α: 90°
• β: 96.166 ± 0.002°
• γ: 90°
• Cell volume: 3202.8 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No