Information card for entry 7044981

Structure parameters

• Chemical name: [Na(OCP)(dibenzo-18-crown-6)]
• Formula: C25 H32 Na O8 P
• Calculated formula: C25 H32 Na O8 P
• SMILES: P#CO[Na]12345([O]6c7c([O]1CC[O]2CC[O]3c1c([O]4CC[O]5CC6)cccc1)cccc7)[O]1CCCC1
• Title of publication: An isolable magnesium diphosphaethynolate complex.
• Authors of publication: Gilliard, Robert J.; Heift, Dominikus; Benkő, Zoltán; Keiser, Jerod M.; Rheingold, Arnold L.; Grützmacher, Hansjörg; Protasiewicz, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 666 - 669
• a: 9.4637 ± 0.0012 Å
• b: 10.0585 ± 0.0013 Å
• c: 27.632 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2630.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No