Information card for entry 1513678

Structure parameters

• Formula: C14 H25 Cl2 F3 N O4 P S
• Calculated formula: C14 H25 Cl2 F3 N O4 P S
• SMILES: P1(=O)CC(=C(C[NH2+]CC(=C(C1)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• 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: 17.333 ± 0.0014 Å
• b: 8.3372 ± 0.0006 Å
• c: 14.4037 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No