Information card for entry 7122120

Structure parameters

• Formula: C58 H45.87 B2 Br0.13
• Calculated formula: C58 H45.871 B2 Br0.129
• Title of publication: Generation of a series of B_n fused oligo-naphthalenes (n = 1 to 3) from a B₁-polycyclic aromatic hydrocarbon.
• Authors of publication: Kahan, R. J.; Crossley, D. L.; Cid, J.; Radcliffe, J. E.; Woodward, A. W.; Fasano, V.; Endres, S.; Whitehead, G. F. S.; Ingleson, M. J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 68
• Pages of publication: 9490 - 9493
• a: 17.545 ± 0.0017 Å
• b: 12.6207 ± 0.0012 Å
• c: 22.2518 ± 0.0014 Å
• α: 90°
• β: 94.451 ± 0.009°
• γ: 90°
• Cell volume: 4912.4 ± 0.7 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.1672
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No