Information card for entry 4105847

Structure parameters

• Formula: C72 H63 B2 N7 O2
• Calculated formula: C72 H63 B2 N7 O2
• Title of publication: Synthesis and Properties of Boron(III)-Coordinated Subbacteriochlorins
• Authors of publication: Shin-ya Hayashi; Eiji Tsurumaki; Yasuhide Inokuma; Pyosang Kim; Young Mo Sung; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4254 - 4256
• a: 12.251 ± 0.004 Å
• b: 18.924 ± 0.006 Å
• c: 13.226 ± 0.005 Å
• α: 90°
• β: 115.098 ± 0.012°
• γ: 90°
• Cell volume: 2776.8 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No