Information card for entry 1503837

Structure parameters

• Formula: C34 H27 N O4
• Calculated formula: C34 H27 N O4
• SMILES: O1c2ccccc2C(=C[C@]21c1ccccc1O[C@@]1(C2)c2ccccc2OC(=C1)c1ccccc1O)C.N#CC.O1c2ccccc2C(=C[C@@]21c1ccccc1O[C@]1(C2)c2ccccc2OC(=C1)c1ccccc1O)C.N#CC
• 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: 10.8803 ± 0.0002 Å
• b: 8.7798 ± 0.0002 Å
• c: 29.8879 ± 0.0008 Å
• α: 90°
• β: 97.593 ± 0.002°
• γ: 90°
• Cell volume: 2830.06 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No