Information card for entry 4103418

Structure parameters

• Formula: C122 H212 Cr8 F8 N O36
• Calculated formula: C122 H212 Cr8 F8 N O36
• SMILES: C1(C(C)(C)C)=[O][Cr]2345[F][Cr]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]([F]2)(O1)([O]=C(C(C)(C)C)O3)([O]=C(C(C)(C)C)O%16)[O]=C(C(C)(C)C)O%17)([O]=C(C(C)(C)C)O%14)[O]=C(C(C)(C)C)O%15)([O]=C(C(C)(C)C)O%12)[O]=C(C(C)(C)C)O%13)([O]=C(C(C)(C)C)O%10)[O]=C(C(C)(C)C)O%11)([O]=C(C(C)(C)C)O8)[O]=C(C(C)(C)C)O9)([O]=C(C(C)(C)C)O6)[O]=C(C(C)(C)C)O7)([O]=C(C(C)(C)C)O4)[O]=C(C(C)(C)C)O5.C(=O)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)OCCCCCC[NH2+]CCCCCCOC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, Structure, and Dynamic Properties of Hybrid Organic-Inorganic Rotaxanes
• Authors of publication: Beatriz Ballesteros; Thomas B. Faust; Chin-Fa Lee; David A. Leigh; Christopher A. Muryn; Robin G. Pritchard; David Schultz; Simon J. Teat; Grigore A. Timco; Richard E. P. Winpenny
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15435 - 15444
• a: 16.8712 ± 0.0003 Å
• b: 27.5463 ± 0.0004 Å
• c: 36.476 ± 0.0007 Å
• α: 90°
• β: 102.254 ± 0.001°
• γ: 90°
• Cell volume: 16565.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.2508
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No