Information card for entry 7219158

Structure parameters

• Formula: C19 H22 N4 O7
• Calculated formula: C19 H22 N4 O7
• SMILES: COC(=O)c1nc(C(=O)NCCCNC(=O)c2cccc(C(=O)OC)n2)ccc1.O
• Title of publication: Assembly of encapsulated water in hybrid bisamides: helical and zigzag water chains
• Authors of publication: Bera, Santu; Maity, Sibaprasad; Haldar, Debasish
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1569
• a: 21.196 ± 0.011 Å
• b: 4.605 ± 0.003 Å
• c: 10.551 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1029.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No