Information card for entry 1513717

Structure parameters

• Formula: C92 H162 Cr7 F8 N Ni O35
• Calculated formula: C92 H162 Cr7 F8 N Ni O35
• SMILES: [Ni]1234[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)([O]=C(O1)C(C)(C)C)([O]=C(O2)C(C)(C)C)(OC(=[O]%15)C(C)(C)C)OC(=[O]%16)C(C)(C)C)([O]=C(O%13)C(C)(C)C)OC(=[O]%14)C(C)(C)C)([O]=C(O%11)C(C)(C)C)OC(=[O]%12)C(C)(C)C)([O]=C(O9)C(C)(C)C)OC(=[O]%10)C(C)(C)C)([O]=C(O7)C(C)(C)C)OC(=[O]8)C(C)(C)C)([O]=C(O5)C(C)(C)C)OC(=[O]6)C(C)(C)C)([O]=C(O3)C(C)(C)C)OC(=[O]4)c1cccc(c1)C(=O)O.[NH2+](CCC)CCC.O=C(C)C
• 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: 55.3514 ± 0.0013 Å
• b: 16.6288 ± 0.0004 Å
• c: 32.7345 ± 0.0006 Å
• α: 90°
• β: 115.557 ± 0.003°
• γ: 90°
• Cell volume: 27181.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1721
• Residual factor for significantly intense reflections: 0.1468
• Weighted residual factors for significantly intense reflections: 0.3671
• Weighted residual factors for all reflections included in the refinement: 0.385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No