Information card for entry 7211448

Structure parameters

• Formula: C33 H30 N6 O7
• Calculated formula: C33 H30 N6 O7
• SMILES: c1ccc(cn1)C#Cc1c2c(c(cc1)C#Cc1cccnc1)CN1C(=O)NC3(C1(C(=O)OCC)N(C2)C(=O)N3)C(=O)OCC.CO
• Title of publication: Robust R22(8) hydrogen bonded dimer for crystal engineering of glycoluril derivatives
• Authors of publication: Wang, Jungang; Xiang, Jiachen; Wu, Anxin; Meng, Xianggao
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 10079
• a: 9.2244 ± 0.0013 Å
• b: 12.2312 ± 0.0017 Å
• c: 14.169 ± 0.002 Å
• α: 85.858 ± 0.002°
• β: 73.698 ± 0.002°
• γ: 75.367 ± 0.002°
• Cell volume: 1484.6 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No