Information card for entry 7109218

Structure parameters

• Formula: C13 H10 N2 O S5
• Calculated formula: C13 H10 N2 O S5
• SMILES: S1SSSSc2c1c1n(c3ccccc3nc1)c2OCC
• Title of publication: The unexpected and facile molybdenum mediated formation of tri- and tetracyclic pentathiepins from pyrazine-alkynes and sulfur
• Authors of publication: Muhammad Zubair; Ashta Chandra Ghosh; Carola Schulzke
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4343
• a: 8.1317 ± 0.0016 Å
• b: 20.856 ± 0.004 Å
• c: 8.7162 ± 0.0017 Å
• α: 90°
• β: 101.63 ± 0.03°
• γ: 90°
• Cell volume: 1447.9 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No