Information card for entry 7052252

Structure parameters

• Chemical name: Bis(nitrato-O,O')bis(bis(diphenylphosphinoyl)methane)calcium(II)
• Formula: C50 H44 Ca N2 O10 P4
• Calculated formula: C50 H44 Ca N2 O10 P4
• SMILES: [Ca]1234([O]=P(c5ccccc5)(c5ccccc5)CP(=[O]1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)CP(=[O]2)(c1ccccc1)c1ccccc1)(ON(=[O]3)=O)ON(=[O]4)=O
• Title of publication: Synthesis, spectroscopic studies and structural systematics of phosphine oxide complexes with Group II metal (beryllium?barium) nitrates
• Authors of publication: Davis, Martin F.; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 782
• a: 20.4255 ± 0.0016 Å
• b: 11.3207 ± 0.001 Å
• c: 22.212 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5136.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No