Information card for entry 7109335

Structure parameters

• Formula: C80 H80 N12 Ni2
• Calculated formula: C80 H80 N12 Ni2
• SMILES: [Ni]123n4c5=Nc6[n]1c(=C(c1c(cc(cc1C)C)C)c1n2c(cc1)N=c1[n]3c(C(=c4cc5)c2c(cc(cc2C)C)C)cc1C)cc6.C(CC)CCC
• Title of publication: Carbolithiation of meso-aryl-substituted 5,15-diazaporphyrin selectively provides 3-alkylated diazachlorins
• Authors of publication: Ayaka Yamaji; Satoru Hiroto; Ji-Young Shin; Hiroshi Shinokubo
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5064
• a: 8.455 ± 0.005 Å
• b: 13.354 ± 0.005 Å
• c: 16.134 ± 0.005 Å
• α: 110.622 ± 0.005°
• β: 90.985 ± 0.005°
• γ: 96.49 ± 0.005°
• Cell volume: 1690.8 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No