Information card for entry 4001551

Structure parameters

• Formula: C13 H18 Br N O2
• Calculated formula: C13 H18 Br N O2
• SMILES: [O-]C(=O)/C=C/c1ccc(cc1)Br.CCCC[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: 5.5628 ± 0.0004 Å
• b: 7.5055 ± 0.0005 Å
• c: 16.4604 ± 0.0011 Å
• α: 82.449 ± 0.001°
• β: 88.785 ± 0.001°
• γ: 71.481 ± 0.001°
• Cell volume: 645.86 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No