Information card for entry 7214078

Structure parameters

• Formula: C29.5 H27 Cl F N5 O2 S
• Calculated formula: C29.5 H27 Cl F N5 O2 S
• Title of publication: Experimental and theoretical analysis of lp⋯π intermolecular interactions in derivatives of 1,2,4-triazoles
• Authors of publication: Shukla, Rahul; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 1702
• a: 6.5674 ± 0.0008 Å
• b: 13.5041 ± 0.0017 Å
• c: 16.236 ± 0.002 Å
• α: 71.902 ± 0.006°
• β: 86.12 ± 0.006°
• γ: 89.592 ± 0.006°
• Cell volume: 1365.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No