Information card for entry 7107812

Structure parameters

• Formula: C6 H10 N2 S
• Calculated formula: C6 H10 N2 S
• SMILES: S=C1NC=CN1C(C)C
• Title of publication: An inorganic propellane with central B‒B bond
• Authors of publication: Pospiech, Steffen; Brough, Sarah; Bolte, Michael; Lerner, Hans-Wolfram; Bettinger, Holger F.; Wagner, Matthias
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 47
• Pages of publication: 5886 - 5888
• a: 10.54 ± 0.0008 Å
• b: 10.0952 ± 0.0006 Å
• c: 14.5231 ± 0.0013 Å
• α: 90°
• β: 94.236 ± 0.007°
• γ: 90°
• Cell volume: 1541.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No