Information card for entry 7206425

Structure parameters

• Formula: C17 H33 N5 O4
• Calculated formula: C17 H33 N5 O4
• SMILES: C(=O)(CCCCCC)O.c1(nc(ncn1)N)N.C(=O)(CCCCCC)O
• 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: 51.63 ± 0.004 Å
• b: 4.7775 ± 0.0003 Å
• c: 4.129 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1018.47 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No