Information card for entry 4001555

Structure parameters

• Formula: C19 H30 Br N O2
• Calculated formula: C19 H30 Br N O2
• SMILES: [O-]C(=O)/C=C/c1ccc(cc1)Br.CCCCCCCCCC[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: 24.134 ± 0.007 Å
• b: 14.298 ± 0.004 Å
• c: 5.8109 ± 0.0017 Å
• α: 90°
• β: 91.786 ± 0.005°
• γ: 90°
• Cell volume: 2004.2 ± 1 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: 0.076
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No