Information card for entry 2222688

Structure parameters

• Chemical name: 7-Bromo-2-phenyl-1-(phenylsulfinyl)naphtho[2,1-<i>b</i>]furan benzene hemisolvate
• Formula: C27 H18 Br O2 S
• Calculated formula: C27 H18 Br O2 S
• SMILES: Brc1ccc2c3c(S(=O)c4ccccc4)c(oc3ccc2c1)c1ccccc1.c1ccccc1
• Title of publication: 7-Bromo-2-phenyl-1-(phenylsulfinyl)naphtho[2,1-<i>b</i>]furan benzene hemisolvate
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1812
• a: 8.154 ± 0.001 Å
• b: 10.268 ± 0.002 Å
• c: 13.771 ± 0.002 Å
• α: 80.656 ± 0.002°
• β: 86.431 ± 0.002°
• γ: 75.377 ± 0.002°
• Cell volume: 1100.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes