Information card for entry 7051698

Structure parameters

• Formula: C7 H12 N6 S
• Calculated formula: C7 H12 N6 S
• SMILES: S=C1N(NC(NN1C)c1ncc[nH]1)C
• Title of publication: Conformation and crystal packing sensitivity to substitution of thioxo- and oxo-tetrazane derivatives
• Authors of publication: Oms, Olivier; Norel, Lucie; Chamoreau, Lise-Marie; Rousselière, Hélène; Train, Cyrille
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1663
• a: 9.8198 ± 0.0012 Å
• b: 9.615 ± 0.002 Å
• c: 10.898 ± 0.003 Å
• α: 90°
• β: 92.127 ± 0.017°
• γ: 90°
• Cell volume: 1028.3 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• 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: 0.1255
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No