Information card for entry 2225201

Structure parameters

• Common name: 1,1'-[1,3-Phenylenebis(methylene)]bis(3-<i>tert</i>-butylurea)
• Chemical name: 3,3'-Di-<i>tert</i>-butyl-1,1'-[1,3-phenylenebis(methylene)]diurea
• Formula: C18 H30 N4 O2
• Calculated formula: C18 H30 N4 O2
• SMILES: O=C(NCc1cc(ccc1)CNC(=O)NC(C)(C)C)NC(C)(C)C
• Title of publication: 3,3'-Di-<i>tert</i>-butyl-1,1'-[1,3-phenylenebis(methylene)]diurea
• Authors of publication: Saeed, Musabbir A.; Fronczek, Frank R.; Hossain, Md. Alamgir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o656 - o657
• a: 18.07 ± 0.004 Å
• b: 11.76 ± 0.003 Å
• c: 18.221 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3872 ± 1.5 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes