Information card for entry 1556903

Structure parameters

• Formula: C66 H77 B F4 N8 O5 Pt
• Calculated formula: C65 H75 B F4 N6 O5 Pt
• SMILES: [Pt]12(c3c4c5[n]1c(c1[n]2c(c2ccc(OCCOCCOCCOCCOc(c3)cc4)cc2)ccc1)ccc5)[n]1nn(cc1c1nc(ccc1)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Rotaxane PtII-complexes: mechanical bonding for chemically robust luminophores and stimuli responsive behaviour
• Authors of publication: Zhang, Zhihui; Tizzard, Graham J.; Williams, J. A. Gareth; Goldup, Stephen M.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1839 - 1847
• a: 21.738 ± 0.0004 Å
• b: 14.9289 ± 0.0003 Å
• c: 21.8888 ± 0.0005 Å
• α: 90°
• β: 107.531 ± 0.002°
• γ: 90°
• Cell volume: 6773.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0412
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No