Information card for entry 7245002

Structure parameters

• Formula: C32 H36 N4 O2 S2 Sn
• Calculated formula: C32 H36 N4 O2 S2 Sn
• Title of publication: New di-n-butyltin(iv)-bis-(1-alkoxy-isoquinoline-4-nitrile thiolate): crystallographic and computational studies
• Authors of publication: Singh, Amita; Singh, Ayushi; Srivastava, Devyani; Kociok-Köhn, Gabriele; Köhn, Randolf D.; Kumar, Abhinav; Muddassir, Mohd.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.5032 ± 0.0004 Å
• b: 16.2167 ± 0.0005 Å
• c: 16.3789 ± 0.0006 Å
• α: 90°
• β: 105.745 ± 0.004°
• γ: 90°
• Cell volume: 3196.39 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No