Information card for entry 7044191

Structure parameters

• Formula: C12 H29 N3 P2 S Se
• Calculated formula: C12 H29 N3 P2 S Se
• SMILES: [Se]=P1(N(C(C)(C)C)P(N1C(C)(C)C)=S)NC(C)(C)C
• Title of publication: Isomerisation, Reactivity and Coordination Chemistry of a New Hybrid, Multi-functional Phosphazane
• Authors of publication: Plajer, Alexander; Bold, Kevin; Rizzuto, Felix J.; García-Rodríguez, Raúl; Ronson, Tanya; Wright, Dominic S.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 16.9527 ± 0.0004 Å
• b: 14.5736 ± 0.0004 Å
• c: 16.9848 ± 0.0004 Å
• α: 90°
• β: 114.463 ± 0.001°
• γ: 90°
• Cell volume: 3819.59 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No