Information card for entry 1513718

Structure parameters

• Formula: C94 H167 Cr7 F8 N2 Ni O34
• Calculated formula: C94 H167 Cr7 F8 N2 Ni O34
• SMILES: [Ni]123[O]=C(O[Cr]45(F)([F][Cr]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr](F)([O]=C(O%14)C(C)(C)C)(OC(=[O]%15)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]3)c2cc(ccc2)C(=O)[O-])([O]=C(O%12)C(C)(C)C)OC(=[O]%13)C(C)(C)C)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O4)C(C)(C)C)OC(=[O]5)C(C)(C)C)[O]=C(O1)C(C)(C)C)C(C)(C)C.CCC[NH2+]CCC.[NH2+]1CCCCC1
• 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: 25.0881 ± 0.0011 Å
• b: 16.4808 ± 0.0007 Å
• c: 33.9931 ± 0.0015 Å
• α: 90°
• β: 91.685 ± 0.004°
• γ: 90°
• Cell volume: 14049.1 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.166
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No