Information card for entry 1556905

Structure parameters

• Formula: C60 H72 B F4 N5 O5 Pt
• Calculated formula: C60 H72 B F4 N5 O5 Pt
• SMILES: [B](F)(F)(F)[F-].c12ccc3c(c1)[Pt]1([n]4c3cccc4c3cccc(c4ccc(OCCOCCOCCOCCO2)cc4)[n]13)[n]1nn(c2cc(cc(C(C)(C)C)c2)C(C)(C)C)cc1c1cc(cc(C(C)(C)C)c1)C(C)(C)C
• 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: 12.2375 ± 0.0001 Å
• b: 14.6363 ± 0.0002 Å
• c: 18.2789 ± 0.0002 Å
• α: 81.118 ± 0.001°
• β: 76.017 ± 0.001°
• γ: 74.098 ± 0.001°
• Cell volume: 3041.7 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No