Information card for entry 4348835

Structure parameters

• Formula: C40 H42 N4 O9 S Zn2
• Calculated formula: C40 H42 N4 O9 S Zn2
• Title of publication: Porous Polyrotaxane Coordination Networks Containing Two Distinct Conformers of a Discontinuously Flexible Ligand.
• Authors of publication: Hawes, Chris S.; Knowles, Gregory P.; Chaffee, Alan L.; White, Keith F.; Abrahams, Brendan F.; Batten, Stuart R.; Turner, David R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10467 - 10474
• a: 10.766 ± 0.002 Å
• b: 12.993 ± 0.003 Å
• c: 20.035 ± 0.004 Å
• α: 76.46 ± 0.03°
• β: 85.52 ± 0.03°
• γ: 69.16 ± 0.03°
• Cell volume: 2546.4 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0867
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No