Information card for entry 4134180

Structure parameters

• Formula: C13 H12 N2
• Calculated formula: C13 H12 N2
• SMILES: C12C=C(C3[C@@H](C=C1)[C@H]3C=C2)n1cncc1.C12C=C(C3[C@H](C=C1)[C@@H]3C=C2)n1cncc1
• Title of publication: Boronate Ester Bullvalenes.
• Authors of publication: Patel, Harshal D.; Tran, Thanh-Huyen; Sumby, Christopher J.; Pašteka, Lukáš F; Fallon, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 8
• Pages of publication: 3680 - 3685
• a: 12.0859 ± 0.0008 Å
• b: 14.622 ± 0.0008 Å
• c: 11.3077 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1998.3 ± 0.2 ų
• Cell temperature: 150.1 ± 0.2 K
• Ambient diffraction temperature: 150.1 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No