Information card for entry 7120080

Structure parameters

• Formula: C52 H98 Ca4 F36 N6 O20 P6
• Calculated formula: C52 H98 Ca4 F36 N6 O20 P6
• SMILES: [Ca]123456([F][P]7(F)([F][Ca]89%10%11([O]%12CC[O]8CC[O]9CC[O]%10CC[O]%11CC%12)[N]#CC)([F][Ca]89%10%11([F]7)([F][P](F)([F][Ca]7%12%13%14([O]%15CC[O]7CC[O]%12CC[O]%13CC[O]%14CC%15)[N]#CC)([F]5)([F]6)F)[O]5CC[O]8CC[O]9CC[O]%10CC[O]%11CC5)F)[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C
• Title of publication: Synthesis of Ca(PF6)2, formed via nitrosonium oxidation of calcium.
• Authors of publication: Keyzer, Evan N.; Matthews, Peter D.; Liu, Zigeng; Bond, Andrew D.; Grey, Clare P.; Wright, Dominic S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 33
• Pages of publication: 4573 - 4576
• a: 12.989 ± 0.0004 Å
• b: 13.1082 ± 0.0004 Å
• c: 13.8922 ± 0.0004 Å
• α: 100.396 ± 0.0011°
• β: 103.086 ± 0.0011°
• γ: 91.607 ± 0.0012°
• Cell volume: 2260.21 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No