Information card for entry 7226415

Structure parameters

• Formula: C31 H51 Cl N4 O2 S
• Calculated formula: C31 H51 Cl N4 O2 S
• SMILES: [Cl-].s1c(NC(=O)Nc2c3c(ccc2)cccc3)ncc1C.[N+](CCCC)(CCCC)(CCCC)CCCC.O
• Title of publication: Conformational adjustments over synthons of urea and thiourea based assemblies
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 7753
• a: 11.5868 ± 0.0016 Å
• b: 15.626 ± 0.002 Å
• c: 19.065 ± 0.002 Å
• α: 90°
• β: 98.02 ± 0.009°
• γ: 90°
• Cell volume: 3418.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1919
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No