Information card for entry 2022392

Structure parameters

• Chemical name: 3,3-Bis(naphthalen-1-yl)-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran
• Formula: C33 H22 O
• Calculated formula: C33 H22 O
• SMILES: O1c2ccc3ccccc3c2C=CC1(c1cccc2ccccc12)c1cccc2ccccc12
• Title of publication: Study of naphthopyran derivatives: structure and photochromic properties in solution and in polymer film
• Authors of publication: Shi, Linqi; Sun, Zipei; Tian, Jiajie; Huang, Yaodong; Meng, Jiben
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• a: 9.99 ± 0.003 Å
• b: 10.7 ± 0.004 Å
• c: 11.016 ± 0.004 Å
• α: 80.865 ± 0.016°
• β: 73.669 ± 0.019°
• γ: 82.3 ± 0.02°
• Cell volume: 1110.7 ± 0.7 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No