Information card for entry 1556900

Structure parameters

• Formula: C62 H79 Cl2 N5 O6 Pt S
• Calculated formula: C62 H79 Cl2 N5 O6 Pt S
• SMILES: c12ccc(cc1)c1nc(c3cccc(c4ccc(OCCOCCOCCOCCO2)cc4)n3)ccc1.CC(C)(c1cc(c2[n](nn(c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c2)[Pt]([S](=O)(C)C)(Cl)Cl)cc(c1)C(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: 26.7934 ± 0.0005 Å
• b: 12.4321 ± 0.0003 Å
• c: 39.1414 ± 0.0007 Å
• α: 90°
• β: 106.494 ± 0.002°
• γ: 90°
• Cell volume: 12501.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No