Information card for entry 4332493

Structure parameters

• Formula: C5 H11 N3 S
• Calculated formula: C5 H11 N3 S
• SMILES: N1(C(=S)NCC1)CCN
• Title of publication: Homologues of the Easily Ionized Compound Mo2(hpp)4Containing Smaller Bicyclic Guanidinates
• Authors of publication: Cotton, F. Albert; Murillo, Carlos A.; Wang, Xiaoping; Wilkinson, Chad C.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5493 - 5500
• a: 6.3 ± 0.003 Å
• b: 9.491 ± 0.0016 Å
• c: 12.321 ± 0.004 Å
• α: 90°
• β: 94.71 ± 0.03°
• γ: 90°
• Cell volume: 734.2 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No