Information card for entry 1503838

Structure parameters

• Formula: C32 H24.9 O4.45
• Calculated formula: C32 H24.9 O4.45
• Title of publication: Design and synthesis of an o-hydroxyphenyl-containing spiropyran thermochromic colorant.
• Authors of publication: Chen, Jhih-Rong; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1769 - 1772
• a: 7.1551 ± 0.0005 Å
• b: 27.3837 ± 0.0018 Å
• c: 12.5546 ± 0.0008 Å
• α: 90°
• β: 103.864 ± 0.001°
• γ: 90°
• Cell volume: 2388.2 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.348
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No