Information card for entry 7226414

Structure parameters

• Formula: C31 H51 Cl N4 O2 S
• Calculated formula: C31 H51 Cl N4 O2 S
• SMILES: s1c(ncc1C)NC(=O)Nc1cccc2c1cccc2.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-].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: 8.4037 ± 0.0012 Å
• b: 10.2399 ± 0.0015 Å
• c: 19.874 ± 0.003 Å
• α: 97.051 ± 0.007°
• β: 95.211 ± 0.007°
• γ: 94.056 ± 0.007°
• Cell volume: 1684.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No