Information card for entry 7103011

Structure parameters

• Formula: C56 H116.5 Cr6 F11 N3 O22.5
• Calculated formula: C56 H114 Cr6 F11 N3 O22.5
• SMILES: [Cr]12([F][Cr]34([F][Cr]56([F][Cr]78([F][Cr]9%10([F][Cr](F)(F)(F)([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)C(C)(C)C)([O]=C(O1)C(C)(C)C)OC(=[O]2)C(C)(C)C)(F)(F)F.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.O.O.O
• Title of publication: Chemistry and supramolecular chemistry of chromium horseshoes.
• Authors of publication: Rancan, Marzio; Newton, Graham N; Muryn, Christopher A; Pritchard, Robin G; Timco, Grigore A; Cronin, Leroy; Winpenny, Richard E P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 13
• Pages of publication: 1560 - 1562
• a: 16.709 ± 0.003 Å
• b: 23.5 ± 0.005 Å
• c: 25.771 ± 0.005 Å
• α: 78.41 ± 0.03°
• β: 76.04 ± 0.03°
• γ: 71.68 ± 0.03°
• Cell volume: 9236 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.236
• Weighted residual factors for all reflections included in the refinement: 0.2743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No