Information card for entry 2241917

Structure parameters

• Chemical name: Aquatris{μ-<i>N</i>-[bis(diethylamino)phosphoryl]-2,2,2-trichloroacetamidato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>}calciumsodium
• Formula: C30 H62 Ca Cl9 N9 Na O7 P3
• Calculated formula: C30 H62 Ca Cl9 N9 Na O7 P3
• SMILES: [Ca]12345[O]=P(N(CC)CC)(N(CC)CC)N=C([O]1[Na]([O]3C(=NP(=[O]2)(N(CC)CC)N(CC)CC)C(Cl)(Cl)Cl)([O]5C(=NP(=[O]4)(N(CC)CC)N(CC)CC)C(Cl)(Cl)Cl)[OH2])C(Cl)(Cl)Cl
• Title of publication: Crystal structure of aquatris{μ-<i>N</i>-[bis(diethylamino)phosphoryl]-2,2,2-trichloroacetamidato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>}calciumsodium
• Authors of publication: Shatrava, Iuliia; Gubina, Kateryna; Ovchynnikov, Vladimir; Dyakonenko, Viktoriya; Amirkhanov, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1683 - 1686
• a: 13.4014 ± 0.0005 Å
• b: 21.8127 ± 0.001 Å
• c: 18.2427 ± 0.0006 Å
• α: 90°
• β: 100.539 ± 0.004°
• γ: 90°
• Cell volume: 5242.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes