Information card for entry 4071997

Structure parameters

• Formula: C22 H18 B2
• Calculated formula: C22 H18 B2
• SMILES: B1(c2c(B(c3c1cc1ccccc1c3)C)cc1ccccc1c2)C
• Title of publication: Syntheses and Structures of 6,13-Dihydro-6,13-diborapentacenes: π-Stacking in Heterocyclic Analogues of Pentacene
• Authors of publication: Chen, Jinhui; Kampf, Jeff W.; Ashe, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3639
• a: 3.9678 ± 0.0012 Å
• b: 10.318 ± 0.003 Å
• c: 19.103 ± 0.006 Å
• α: 90°
• β: 91.268 ± 0.004°
• γ: 90°
• Cell volume: 781.9 ± 0.4 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 3
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No