Information card for entry 2022393

Structure parameters

• Chemical name: 3,3-Bis([1,1'-biphenyl]-4-yl)-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran
• Formula: C37 H26 O
• Calculated formula: C37 H26 O
• SMILES: O1c2ccc3ccccc3c2C=CC1(c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1
• 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: 10.96 ± 0.004 Å
• b: 23.88 ± 0.008 Å
• c: 20.385 ± 0.007 Å
• α: 90°
• β: 103.941 ± 0.005°
• γ: 90°
• Cell volume: 5178 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.0855
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No