Information card for entry 7201441

Structure parameters

• Formula: C9 H10 Br N5 O
• Calculated formula: C9 H10 Br N5 O
• SMILES: [Br-].O=C(N)C[n+]1cn(cc1)c1ncccn1
• Title of publication: Anion-controlled assemble of C‒H⋯X hydrogen bonded helical tubes or catemers by crescent imidazolium salts
• Authors of publication: Lee, Kwang-Ming; Chen, Jack C. C.; Huang, Chao-June; Lin, Ivan J. B.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2804
• a: 26.02 ± 0.006 Å
• b: 7.128 ± 0.002 Å
• c: 11.941 ± 0.006 Å
• α: 90°
• β: 100.79 ± 0.02°
• γ: 90°
• Cell volume: 2175.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No