Information card for entry 2206327

Structure parameters

• Chemical name: 1,3:4,6-Bis(1,4-diphenylethynyl-2,3-xylylene)tetrahydro-3a,6a- bis(ethoxycarbonyl)imidazo[4,5-d]imidazole-2,5(1H,3H)-dione
• Formula: C58 H42 N4 O6
• Calculated formula: C58 H42 N4 O6
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(ccc2C#Cc1ccccc1)C#Cc1ccccc1)c(ccc4C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: 1,3:4,6-Bis(1,4-diphenylethynyl-2,3-xylylene)tetrahydro-3a,6a-bis(ethoxycarbonyl)imidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3H)-dione, a molecular clip based on di(ethoxycarbonyl)glycoluril
• Authors of publication: Neng-Fang She; Hui-Zhen Guo; An-Xin Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2003 - o2004
• a: 22.0779 ± 0.0017 Å
• b: 11.0552 ± 0.0009 Å
• c: 18.9962 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4636.5 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes