Information card for entry 4001543

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: [NH3+]CCCC.[O-]C(=O)/C=C/c1ccccc1
• 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: 6.2089 ± 0.0007 Å
• b: 8.9509 ± 0.0011 Å
• c: 23.295 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1294.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No