Information card for entry 7209522

Structure parameters

• Formula: C172.5 H71.5 Br3.5 N8 O1.5
• Calculated formula: C172.5 H71.5 Br3.5 N8 O1.5
• Title of publication: Highly deformed phthalocyanine as a suitable scaffold for pristine fullerenes
• Authors of publication: Shimizu, Soji; Miura, Akito; Kobayashi, Nagao
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 3759
• a: 15.5528 ± 0.0007 Å
• b: 26.013 ± 0.0012 Å
• c: 27.1199 ± 0.0012 Å
• α: 90°
• β: 93.28 ± 0.002°
• γ: 90°
• Cell volume: 10954.1 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No