Information card for entry 1513681

Structure parameters

• Formula: C31 H40 N4 O7 P4 W2
• Calculated formula: C31 H40 N4 O7 P4 W2
• SMILES: [W]12([P]34N(CC(=C(C5)C)C)[P]51N(CC(=C(C1)C)C)[P]12N1[P]([W](C#[O])(C#[O])(C#[O])C#[O])(N3CC(=C(C4)C)C)CC(=C(C1)C)C)(C#[O])(C#[O])C#[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: 20.4707 ± 0.0008 Å
• b: 20.2868 ± 0.0007 Å
• c: 18.9919 ± 0.0006 Å
• α: 90°
• β: 110.519 ± 0.002°
• γ: 90°
• Cell volume: 7386.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No