Information card for entry 4103419

Structure parameters

• Formula: C122 H212 Cr7 F8 Mn N O36
• Calculated formula: C122 H212 Cr7 F8 Mn N O36
• SMILES: C1(C(C)(C)C)=[O][Cr]2345[F][Mn]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]([F]2)([O]=C(C(C)(C)C)O4)(OC(C(C)(C)C)=[O]5)([O]=C(C(C)(C)C)O%16)OC(C(C)(C)C)=[O]%17)([O]=C(C(C)(C)C)O%14)OC(C(C)(C)C)=[O]%15)([O]=C(C(C)(C)C)O%12)OC(C(C)(C)C)=[O]%13)([O]=C(C(C)(C)C)O%10)OC(C(C)(C)C)=[O]%11)([O]=C(C(C)(C)C)O8)OC(C(C)(C)C)=[O]9)([O]=C(C(C)(C)C)O6)OC(C(C)(C)C)=[O]7)(O1)[O]=C(C(C)(C)C)O3.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: 18.7556 ± 0.0007 Å
• b: 29.0775 ± 0.0011 Å
• c: 28.6023 ± 0.0014 Å
• α: 90°
• β: 100.79 ± 0.002°
• γ: 90°
• Cell volume: 15322.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2775
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No