Information card for entry 7226413

Structure parameters

• Formula: C31 H49 Cl N4 O S
• Calculated formula: C31 H49 Cl N4 O S
• SMILES: s1c(ncc1C)NC(=O)Nc1cccc2c1cccc2.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-]
• 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: 8.3706 ± 0.0012 Å
• b: 18.536 ± 0.002 Å
• c: 21.658 ± 0.003 Å
• α: 90°
• β: 99.199 ± 0.01°
• γ: 90°
• Cell volume: 3317.2 ± 0.8 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: 0.1229
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No