Information card for entry 2233280

Structure parameters

• Chemical name: 3,3'-Bis(quinolin-8-yl)-1,1'-[4,4'-methylenebis(4,1-phenylene)]diurea
• Formula: C33 H26 N6 O2
• Calculated formula: C33 H26 N6 O2
• SMILES: n1cccc2cccc(c12)NC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cccc2cccnc12
• Title of publication: 3,3'-Bis(quinolin-8-yl)-1,1'-[4,4'-methylenebis(4,1-phenylene)]diurea
• Authors of publication: Pramanik, Avijit; Russ, Tiffany H.; Powell, Douglas R.; Hossain, Md. Alamgir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o158 - o159
• a: 18.1345 ± 0.0006 Å
• b: 18.1345 ± 0.0006 Å
• c: 17.1405 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5636.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes