Information card for entry 1506104

Structure parameters

• Formula: C14 H12 B N3
• Calculated formula: C14 H12 B N3
• SMILES: [n]1(ccccc1)[B]12[C@@H]([C@H](C(C=C1)C=C2)C#N)C#N.[n]1(ccccc1)[B]12[C@H]([C@@H](C(C=C1)C=C2)C#N)C#N
• Title of publication: 1-Borabarrelene derivatives via Diels-Alder additions to borabenzenes.
• Authors of publication: Wood, Thomas K.; Piers, Warren E.; Keay, Brian A.; Parvez, Masood
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2875 - 2878
• a: 15.42 ± 0.002 Å
• b: 6.561 ± 0.003 Å
• c: 23.85 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2412.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No