Information card for entry 2005165

Structure parameters

• Common name: Chromen
• Chemical name: 1,3,3-triphenyl-[3H]-naphto[2,1-b]pyrane
• Formula: C31 H22 O
• Calculated formula: C31 H22 O
• SMILES: c1ccc(cc1)C1=CC(Oc2c1c1ccccc1cc2)(c1ccccc1)c1ccccc1
• Title of publication: Specific Structural Features and Photochemical Properties of Three Benzo-Annulated 2,2-Diphenyl[2<i>H</i>]chromenes
• Authors of publication: Aldoshin, S.; Chuev, I.; Utenyshev, A.; Filipenko, O.; Pozzo, J. L.; Lokshin, V.; Guglielmetti, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1834 - 1838
• a: 12.554 ± 0.008 Å
• b: 10.631 ± 0.007 Å
• c: 17.393 ± 0.009 Å
• α: 90°
• β: 106.12 ± 0.02°
• γ: 90°
• Cell volume: 2230 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.226
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.226
• Weighted residual factors for significantly intense reflections: 0.051
• Goodness-of-fit parameter for all reflections: 1.16
• Goodness-of-fit parameter for significantly intense reflections: 1.701
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No