Information card for entry 7211451

Structure parameters

• Formula: C34 H32 N6 O7 S
• Calculated formula: C34 H32 N6 O7 S
• SMILES: c1(cccnc1)C#Cc1c2c(c(cc1)C#Cc1cccnc1)CN1C(=O)NC3(C1(C(=O)OCC)N(C2)C(=O)N3)C(=O)OCC.CS(C)=O
• 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: 10.593 ± 0.004 Å
• b: 13.595 ± 0.005 Å
• c: 13.825 ± 0.005 Å
• α: 116.453 ± 0.005°
• β: 102.398 ± 0.007°
• γ: 100.412 ± 0.006°
• Cell volume: 1651.7 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No