Information card for entry 4123269

Structure parameters

• Formula: C33.5 H22 B Cl F N3
• Calculated formula: C33.5 H22 B Cl F N3
• SMILES: [B]12(F)[n]3c4ccc3=C(c3n1c(cc3)C(=c1n2c(cc1)=C4c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Subporphyrinato Boron(III) Hydrides.
• Authors of publication: Tsurumaki, Eiji; Sung, Jooyoung; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1056 - 1059
• a: 9.667 ± 0.003 Å
• b: 25.121 ± 0.008 Å
• c: 21.748 ± 0.007 Å
• α: 90°
• β: 98.248 ± 0.01°
• γ: 90°
• Cell volume: 5227 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0892
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No