Information card for entry 1513719

Structure parameters

• Formula: C98 H175 Cr7 F8 N2 Ni O34
• Calculated formula: C98 H175 Cr7 F8 N2 Ni O34
• SMILES: C1(C(C)(C)C)=[O][Ni]234[F][Cr]56([F][Cr]78([F][Cr]9%10([F][Cr]%11%12([F][Cr]%13%14([F][Cr]%15%16([F][Cr](F)(O1)([O]=C(C(C)(C)C)O2)(OC(C(C)(C)C)=[O]%15)[O]=C(C(C)(C)C)O%16)(OC(C(C)(C)C)=[O]%13)[O]=C(C(C)(C)C)O%14)(OC(C(C)(C)C)=[O]%11)[O]=C(C(C)(C)C)O%12)(OC(C(C)(C)C)=[O]9)[O]=C(C(C)(C)C)O%10)(OC(C(C)(C)C)=[O]7)[O]=C(C(C)(C)C)O8)(OC(C(C)(C)C)=[O]5)[O]=C(C(C)(C)C)O6)(OC(C(C)(C)C)=[O]3)[O]=C(c1cccc(c1)C(=O)[O-])O4.CCC[NH2+]CCC.CC1(C)CCCC(C)(C)[NH2+]1
• Title of publication: The acid test: the chemistry of carboxylic acid functionalised {Cr7Ni} rings
• Authors of publication: Whitehead, George F. S.; Ferrando-Soria, Jesùs; Christie, Lorna G.; Chilton, Nicholas F.; Timco, Grigore A.; Moro, Fabrizio; Winpenny, Richard E. P.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 235
• a: 16.2899 ± 0.0008 Å
• b: 30.037 ± 0.002 Å
• c: 29.588 ± 0.002 Å
• α: 90°
• β: 97.377 ± 0.006°
• γ: 90°
• Cell volume: 14357.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1672
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.3055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No