Information card for entry 2238500

Structure parameters

• Chemical name: 1-[3-({[Bis(2-methylpropyl)carbamothioyl]amino}carbonyl)benzoyl]-3,3-bis(2-methylpropyl)thiourea
• Formula: C26 H42 N4 O2 S2
• Calculated formula: C26 H42 N4 O2 S2
• SMILES: CC(CN(C(=S)NC(=O)c1cccc(c1)C(=O)NC(=S)N(CC(C)C)CC(C)C)CC(C)C)C
• Title of publication: 1-[3-({[Bis(2-methylpropyl)carbamothioyl]amino}carbonyl)benzoyl]-3,3-bis(2-methylpropyl)thiourea
• Authors of publication: Selvakumaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1368
• a: 12.6926 ± 0.0002 Å
• b: 11.8015 ± 0.0002 Å
• c: 19.9701 ± 0.0004 Å
• α: 90°
• β: 103.883 ± 0.002°
• γ: 90°
• Cell volume: 2903.97 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes