Information card for entry 7249318

Structure parameters

• Formula: C8.5 H13.1 N2 S0.5
• Calculated formula: C8.5 H13.1 N2 S0.5
• Title of publication: Synthesis, crystal structure analysis, computational modelling and evaluation of anti-cervical cancer activity of novel 1,5-dicyclooctyl thiocarbohydrazone.
• Authors of publication: Shukla, Soni; Trivedi, Prince; Johnson, Delna; Sharma, Pulkit; Jha, Abhinav; Khan, Habiba; Thiruvenkatam, Vijay; Banerjee, Monisha; Bishnoi, Abha
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 36
• Pages of publication: 24135 - 24150
• a: 7.0942 ± 0.0003 Å
• b: 10.814 ± 0.0005 Å
• c: 12.5483 ± 0.0006 Å
• α: 79.409 ± 0.001°
• β: 79.146 ± 0.001°
• γ: 76.001 ± 0.001°
• Cell volume: 907.66 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No