Information card for entry 7053685

Structure parameters

• Formula: C22 H30 F12 N2 O4 P2
• Calculated formula: C22 H30 F12 N2 O4 P2
• SMILES: c1cc(c2cc[n+](cc2)CCCC(=O)OCC)cc[n+]1CCCC(=O)OCC.[P](F)(F)(F)(F)(F)[F-].[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: 12.7649 ± 0.0002 Å
• b: 14.3247 ± 0.0002 Å
• c: 15.5038 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2834.92 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2767
• Weighted residual factors for all reflections included in the refinement: 0.3066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No