Information card for entry 4107027

Structure parameters

• Formula: C48 H27 B Br Cl N6 O
• Calculated formula: C48 H27 B Br Cl N6 O
• Title of publication: Chiral 1,2-Subnaphthalocyanines
• Authors of publication: Soji Shimizu; Akito Miura; Samson Khene; Tebello Nyokong; Nagao Kobayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17322 - 17328
• a: 10.977 ± 0.003 Å
• b: 17.802 ± 0.004 Å
• c: 38.101 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7445 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.2162
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No