Information card for entry 7011265

Structure parameters

• Formula: C21 H26 N6 S3 Sn
• Calculated formula: C21 H26 N6 S3 Sn
• SMILES: [Sn]([n]1ccc(N)cc1)([n]1ccc(N)cc1)(C)(C)C.S=C1SC(=S)[N+](=N1)c1ccccc1
• Title of publication: The structural chemistry of organotin derivatives of 5-mercapto-3-phenyl-1,3,4-thiadiazoline-2-thione: supramolecular structures involving intermolecular SnS, N‒HS or SS interactions
• Authors of publication: Vasile Berceanc; Crina Crainic; Ionel Haiduc; Mary F. Mahon; Kieran C. Molloy; Monica M. Venter; Paul J. Wilson
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 1036 - 1045
• a: 14.734 ± 0.0003 Å
• b: 10.688 ± 0.0002 Å
• c: 15.938 ± 0.0003 Å
• α: 90°
• β: 95.961 ± 0.0011°
• γ: 90°
• Cell volume: 2496.3 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.574
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No