Information card for entry 7106155

Structure parameters

• Formula: C42 H52 B6 N8
• Calculated formula: C42 H52 B6 N8
• SMILES: B12N3B(B(N4B1N(B(B(N2c1c2c(ccc1)cccc32)N(C)C)N(C)C)c1c2c4cccc2ccc1)N(C)C)N(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: New Polycyclic Borazine Species
• Authors of publication: Xiaochen Xie; Mairi F. Haddow; Stephen M. Mansell; Nicholas C. Norman; Christopher A. Russell
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3748
• a: 13.4491 ± 0.0004 Å
• b: 9.6202 ± 0.0003 Å
• c: 31.1212 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4026.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No