Information card for entry 7242792

Structure parameters

• Formula: C76 H128 Co14 N24 O37 S12
• Calculated formula: C76 H128 Co14 N24 O37 S12
• Title of publication: How to identify a smoker: a salient crystallographic approach to detect thiocyanate content
• Authors of publication: Iman, Khushboo; Ahamad, M. Naqi; Monika,; Ansari, Azaj; Saleh, Hatem A. M.; Khan, M. Shahnawaz; Ahmad, Musheer; Haque, Rosenani A.; Shahid, M.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 28
• Pages of publication: 16881 - 16891
• a: 12.3559 ± 0.0008 Å
• b: 12.4348 ± 0.0008 Å
• c: 20.8341 ± 0.0013 Å
• α: 82.586 ± 0.002°
• β: 81.206 ± 0.002°
• γ: 68.792 ± 0.002°
• Cell volume: 2939.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No