Information card for entry 7206426

Structure parameters

• Formula: C22 H41 N3 O4
• Calculated formula: C22 H41 N3 O4
• SMILES: Nc1ncccn1.O=C(O)CCCCCCCC.O=C(O)CCCCCCCC
• Title of publication: Engineering homologous molecular organization in 2D and 3D. Cocrystallization of aminoazines and alkanecarboxylic acids
• Authors of publication: Duong, Adam; Maris, Thierry; Wuest, James D.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5571
• a: 5.404 ± 0.0007 Å
• b: 5.4119 ± 0.0008 Å
• c: 40.042 ± 0.007 Å
• α: 90°
• β: 96.158 ± 0.009°
• γ: 90°
• Cell volume: 1164.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.3017
• Weighted residual factors for all reflections included in the refinement: 0.3339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No