Information card for entry 7214077

Structure parameters

• Formula: C26 H23 Cl F N5 O2 S
• Calculated formula: C26 H23 Cl F N5 O2 S
• SMILES: S=C1N(N=C(N1/N=C/c1ccc(Cl)cc1)c1cc(Oc2ccccc2)c(F)cc1)CN1CCOCC1
• 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: 6.203 ± 0.0005 Å
• b: 13.8341 ± 0.0012 Å
• c: 15.109 ± 0.0014 Å
• α: 71.303 ± 0.004°
• β: 80.718 ± 0.004°
• γ: 88.344 ± 0.004°
• Cell volume: 1211.68 ± 0.19 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: 0.0369
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No