Information card for entry 7207767

Structure parameters

• Formula: C32 H30 B N3 O2
• Calculated formula: C32 H30 B N3 O2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(N)C[n+]1cc(C(=O)N)ccc1
• Title of publication: Self-assembly of seven diamide-containing pyridinium salts via nonconventional C‒H⋯O hydrogen bonding catemers
• Authors of publication: Wu, An-Kai; Lee, Kwang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3424
• a: 9.7596 ± 0.0003 Å
• b: 15.686 ± 0.0005 Å
• c: 16.853 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2580.01 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No