Information card for entry 1504377

Structure parameters

• Formula: C4 H8 N2 S2
• Calculated formula: C4 H8 N2 S2
• SMILES: C1N2CSCN2CS1
• Title of publication: Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab initio AIM study.
• Authors of publication: Bushmarinov, Ivan S.; Antipin, Mikhail Yu; Akhmetova, Vnira R.; Nadyrgulova, Guzel R.; Lyssenko, Konstantin A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 22
• Pages of publication: 5017 - 5023
• a: 12.1589 ± 0.0019 Å
• b: 4.788 ± 0.0008 Å
• c: 10.7556 ± 0.0015 Å
• α: 90°
• β: 102.048 ± 0.007°
• γ: 90°
• Cell volume: 612.36 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No