Information card for entry 4001547

Structure parameters

• Formula: C16 H25 N O2
• Calculated formula: C16 H25 N O2
• SMILES: [O-]C(=O)/C=C/c1ccc(cc1)C.CCCCCC[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: 5.5328 ± 0.0007 Å
• b: 7.5138 ± 0.0009 Å
• c: 19.059 ± 0.002 Å
• α: 92.937 ± 0.002°
• β: 90.228 ± 0.002°
• γ: 108.446 ± 0.002°
• Cell volume: 750.46 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No