Information card for entry 4001549

Structure parameters

• Formula: C21 H34 Br N O2
• Calculated formula: C21 H34 Br N O2
• SMILES: [O-]C(=O)/C=C/c1ccc(cc1)Br.CCCCCCCCCCCC[NH3+]
• Title of publication: New Series of Organogelators Derived from a Combinatorial Library of Primary Ammonium Monocarboxylate Salts
• Authors of publication: Ballabh, Amar; Trivedi, Darshak R.; Dastidar, Parthasarathi
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3795
• a: 26.525 ± 0.004 Å
• b: 14.2644 ± 0.0019 Å
• c: 5.7997 ± 0.0008 Å
• α: 90°
• β: 93.063 ± 0.002°
• γ: 90°
• Cell volume: 2191.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No