Information card for entry 7116510

Structure parameters

• Chemical name: 10bromo3(2isopropylphenyl)3(4methoxyphenyl)3Hbenzo[f]chromene
• Formula: C29 H25 Br O2
• Calculated formula: C29 H25 Br O2
• SMILES: Brc1c2c(ccc1)ccc1OC(c3ccccc3C(C)C)(c3ccc(OC)cc3)C=Cc21
• Title of publication: Rational molecular designs for drastic acceleration of the color-fading speed of photochromic naphthopyrans
• Authors of publication: Katsutoshi Arai; Yoichi Kobayashi; Jiro Abe
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3057
• a: 8.4457 ± 0.0004 Å
• b: 15.2032 ± 0.0007 Å
• c: 17.4327 ± 0.0008 Å
• α: 90°
• β: 92.8463 ± 0.0006°
• γ: 90°
• Cell volume: 2235.63 ± 0.18 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No