Information card for entry 7103184

Structure parameters

• Formula: C260 H298 F24 N8 O134 P4
• Calculated formula: C260 H446 F24 N8 O134 P4
• Title of publication: Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation.
• Authors of publication: Yau, C M Simon; Pascu, Sofia I; Odom, Susan A; Warren, John E; Klotz, Eric J F; Frampton, Michael J; Williams, Charlotte C; Coropceanu, Veaceslav; Kuimova, Marina K; Phillips, David; Barlow, Stephen; Brédas, Jean-Luc; Marder, Seth R; Millar, Val; Anderson, Harry L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 25
• Pages of publication: 2897 - 2899
• a: 24.8064 ± 0.0004 Å
• b: 20.5004 ± 0.0003 Å
• c: 30.7944 ± 0.0005 Å
• α: 90°
• β: 94.643 ± 0.001°
• γ: 90°
• Cell volume: 15608.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2311
• Residual factor for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections: 0.2309
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0689
• Diffraction radiation wavelength: 0.6814 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No