Information card for entry 4109310

Structure parameters

• Formula: C35 H18 B Br3 F3 N3 O2
• Calculated formula: C35 H18 B Br3 F3 N3 O2
• SMILES: c12ccc3=C(c4ccc5C(=c6ccc(=C1c1ccc(cc1)Br)n6[B]([n]23)(n45)OC(=O)C(F)(F)F)c1ccc(cc1)Br)c1ccc(cc1)Br
• Title of publication: meso-Aryl-Substituted Subporphyrins: Synthesis, Structures, and Large Substituent Effects on Their Electronic Properties
• Authors of publication: Yasuhide Inokuma; Zin Seok Yoon; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4747 - 4761
• a: 9.802 ± 0.004 Å
• b: 13.13 ± 0.005 Å
• c: 13.752 ± 0.005 Å
• α: 61.55 ± 0.015°
• β: 83.001 ± 0.016°
• γ: 80.696 ± 0.017°
• Cell volume: 1533.6 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No