Information card for entry 4501672

Structure parameters

• Chemical name: diethylcarbamazine citrate
• Formula: C16 H29 N3 O8
• Calculated formula: C16 H29 N3 O8
• SMILES: OC(=O)CC(O)(CC(=O)[O-])C(=O)O.O=C(N(CC)CC)N1CC[NH+](CC1)C
• Title of publication: Triple Structural Transition below Room Temperature in the Antifilarial Drug Diethylcarbamazine Citrate
• Authors of publication: da Silva, Cecilia C. P.; Martins, Felipe T.; Honorato, Sara B.; Boechat, Núbia; Ayala, Alejandro P.; Ellena, Javier
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3094
• a: 13.656 ± 0.005 Å
• b: 10.259 ± 0.005 Å
• c: 13.902 ± 0.006 Å
• α: 90.14 ± 0.003°
• β: 95.389 ± 0.003°
• γ: 92.677 ± 0.003°
• Cell volume: 1936.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0908
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No