Information card for entry 1513680

Structure parameters

• Formula: C27 H40 Mo N4 O3 P4
• Calculated formula: C27 H40 Mo N4 O3 P4
• SMILES: [Mo]12([P]34N(P5N([P]62N([P]21N3CC(=C(C2)C)C)CC(=C(C6)C)C)CC(=C(C5)C)C)CC(=C(C4)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: 9.0715 ± 0.0004 Å
• b: 18.1902 ± 0.0006 Å
• c: 18.4948 ± 0.0007 Å
• α: 90°
• β: 94.483 ± 0.002°
• γ: 90°
• Cell volume: 3042.5 ± 0.2 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: 0.1145
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1104
• 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