Information card for entry 2243867

Structure parameters

• Common name: Diaquatetranitratobis(octaethyl pyrophosphoramide)dicalcium(II)
• Chemical name: Di-μ-nitrato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;<i>O</i>:<i>O</i>,<i>O</i>'-bis(μ-octaethyl pyrophosphoramide-κ^2^<i>O</i>:<i>O</i>')bis[aquabis(nitrato-κ^2^<i>O</i>,<i>O</i>')calcium(II)]
• Formula: C32 H84 Ca2 N12 O20 P4
• Calculated formula: C32 H84 Ca2 N12 O20 P4
• SMILES: [Ca]12345([O]6N(=[O][Ca]76([O]=P(OP(=[O]1)(N(CC)CC)N(CC)CC)(N(CC)CC)N(CC)CC)([O]4N(=O)=[O]5)([O]=P(OP(=[O]3)(N(CC)CC)N(CC)CC)(N(CC)CC)N(CC)CC)([OH2])[O]=N([O]7)=O)=O)([OH2])[O]=N(=O)[O]2
• Title of publication: Di-μ-nitrato-bis(μ-octaethyl pyrophosphoramide)bis[aquadinitratocalcium(II)]
• Authors of publication: Micallef, Duncan; Baisch, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 795 - 798
• a: 10.6249 ± 0.0007 Å
• b: 15.5774 ± 0.0012 Å
• c: 17.0925 ± 0.001 Å
• α: 90°
• β: 96.707 ± 0.005°
• γ: 90°
• Cell volume: 2809.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes