Information card for entry 4134176

Structure parameters

• Formula: C18 H14 N4
• Calculated formula: C18 H14 N4
• SMILES: C12C(=C[C@H]3[C@@H](C=C1c1cncnc1)C3C=C2)c1cncnc1
• 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: 5.9688 ± 0.0003 Å
• b: 9.4191 ± 0.0005 Å
• c: 12.889 ± 0.0006 Å
• α: 109.12 ± 0.005°
• β: 92.769 ± 0.004°
• γ: 96.001 ± 0.004°
• Cell volume: 678.27 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No