Information card for entry 7205473

Structure parameters

• Formula: C41 H36 B N6 O
• Calculated formula: C41 H36 B N6 O
• Title of publication: Observations regarding the crystal structures of non-halogenated phenoxyboronsubphthalocyanines having para substituents on the phenoxy group
• Authors of publication: Paton, Andrew S.; Morse, Graham E.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 914
• a: 16.453 ± 0.0004 Å
• b: 11.9941 ± 0.0002 Å
• c: 17.5406 ± 0.0004 Å
• α: 90°
• β: 108.19 ± 0.0011°
• γ: 90°
• Cell volume: 3288.46 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.1108
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No