Information card for entry 7200716

Structure parameters

• Formula: C16 H24 Br2 N4 O4
• Calculated formula: C16 H24 Br2 N4 O4
• SMILES: [nH]1c([nH+]c2c1cccc2)CCc1[nH]c2ccccc2[nH+]1.[Br-].[Br-].O.O.O.O
• Title of publication: Molecular bricklaying II. : Anion and chain length effects in bisbenzimidazolonium salts
• Authors of publication: Verdan, Simon; Melich, Xavier; Bernardinelli, Gérald; Williams, Alan F.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1416
• a: 7.1436 ± 0.0006 Å
• b: 9.8322 ± 0.0007 Å
• c: 15.3213 ± 0.0013 Å
• α: 91.708 ± 0.01°
• β: 100.589 ± 0.01°
• γ: 111.088 ± 0.009°
• Cell volume: 981.55 ± 0.16 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No