Information card for entry 1513676

Structure parameters

• Formula: C16 H29 F3 N O3 P S Si
• Calculated formula: C16 H29 F3 N O3 P S Si
• SMILES: C1C(=C(CN([P+]21CC(=C(C2)C)C)[Si](C)(C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Diatomic PN ‒ trapped in a cyclo-tetraphosphazene
• Authors of publication: Hering, Christian; Schulz, Axel; Villinger, Alexander
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1064
• a: 11.1833 ± 0.0003 Å
• b: 16.4208 ± 0.0004 Å
• c: 19.4337 ± 0.0005 Å
• α: 67.276 ± 0.001°
• β: 82.19 ± 0.001°
• γ: 83.223 ± 0.001°
• Cell volume: 3252.83 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No