Information card for entry 7053684

Structure parameters

• Formula: C50 H70 F12 N2 O14 P2
• Calculated formula: C50 H70 F12 N2 O14 P2
• SMILES: CCOC(=O)CCC[n+]1ccc(cc1)c1cc[n+](CCCC(=O)OCC)cc1.[P](F)(F)(F)(F)(F)[F-].O1CCOCCOCCOCCOc2ccc(OCCOCCOCCOCCOc3ccc1cc3)cc2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Single-color pseudorotaxane-based temperature sensing
• Authors of publication: Fernando, Isurika R.; Bairu, Semere G.; Ramakrishna, Guda; Mezei, Gellert
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 2097
• a: 10.5908 ± 0.0002 Å
• b: 11.52 ± 0.0003 Å
• c: 13.0613 ± 0.0005 Å
• α: 102.14 ± 0.002°
• β: 101.609 ± 0.002°
• γ: 109.62 ± 0.001°
• Cell volume: 1402.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No