Information card for entry 7054285

Structure parameters

• Formula: C11 H23 N2 P S2
• Calculated formula: C11 H23 N2 P S2
• SMILES: S=C(NP(=S)(C(C)C)C(C)C)N1CCCC1
• Title of publication: N-(Chalcogen)phosphorylated (chalcogen)ureas of zinc and cadmium(ii): SSPs for group 12‒16 thin films
• Authors of publication: Rojas-Montoya, Iván D.; Santana-Silva, Alicia; García-Montalvo, Verónica; Muñoz-Hernández, Miguel-Ángel; Rivera, Margarita
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 10
• Pages of publication: 4702
• a: 11.2004 ± 0.0012 Å
• b: 11.8057 ± 0.0013 Å
• c: 11.9727 ± 0.0013 Å
• α: 90°
• β: 107.72 ± 0.002°
• γ: 90°
• Cell volume: 1508 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1063
• 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