Information card for entry 7118136

Structure parameters

• Common name: (SPBipy)Br
• Chemical name: Spiropyran-ethane-bipyridine
• Formula: C30 H27 Br N4 O3
• Calculated formula: C30 H27 Br N4 O3
• Title of publication: Coupled molecular motions driven by light or chemical inputs: spiropyran to merocyanine isomerisation followed by pseudorotaxane formation.
• Authors of publication: Hernández-Melo, Denhy; Tiburcio, Jorge
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 99
• Pages of publication: 17564 - 17567
• a: 8.1126 ± 0.0002 Å
• b: 18.8402 ± 0.0006 Å
• c: 19.4228 ± 0.0006 Å
• α: 88.825 ± 0.001°
• β: 88.363 ± 0.002°
• γ: 84.224 ± 0.002°
• Cell volume: 2951.9 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2575
• Weighted residual factors for all reflections included in the refinement: 0.2858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No