Information card for entry 7054726

Structure parameters

• Formula: C10 H15 N4 O6 P
• Calculated formula: C10 H15 N4 O6 P
• SMILES: P(=O)(Oc1ccccc1)(NNC(=O)OC)NNC(=O)OC
• Title of publication: Synthesis and structural study of some new phosphorus(v) hydrazide compounds: spectroscopic evidence and a theoretical approach
• Authors of publication: Gholivand, Khodayar; Molaei, Foroogh
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3747
• a: 8.8012 ± 0.0005 Å
• b: 13.0262 ± 0.0008 Å
• c: 25.0491 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2871.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No