Information card for entry 1552402

Structure parameters

• Formula: C18 H26 N2 O2
• Calculated formula: C18 H26 N2 O2
• SMILES: C1NCCNC1.Oc1ccccc1C.c1(ccccc1C)O
• Title of publication: Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol‒piperazine
• Authors of publication: Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• a: 5.6352 ± 0.0008 Å
• b: 13.4281 ± 0.0017 Å
• c: 11.2825 ± 0.0015 Å
• α: 90°
• β: 93.703 ± 0.003°
• γ: 90°
• Cell volume: 852 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No