Information card for entry 4508767

Structure parameters

• Formula: C14 H29 N3 O4
• Calculated formula: C14 H29 N3 O4
• SMILES: C(C)(C)[NH+]=C(NC(C)C)NC(C)C.C(=O)(CCC(=O)O)[O-]
• Title of publication: Linking Hydrogen Dicarboxylate Synthons with Substituted Guanidinium Cations: Transforming Rings and Chains into Two- and Three-Dimensional Structures
• Authors of publication: Said, Farouq F.; Ong, Tiow-Gan; Bazinet, Patrick; Yap, Glenn P. A.; Richeson, Darrin S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1848
• a: 9.8833 ± 0.0013 Å
• b: 11.4815 ± 0.0016 Å
• c: 15.678 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1779.1 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No