Information card for entry 8101976

Structure parameters

• Chemical name: 2-bromo-1,4,5,7,8-pentamethoxynaphthalene
• Formula: C15 H17 Br O5
• Calculated formula: C15 H17 Br O5
• SMILES: Brc1c(OC)c2c(c(OC)c1)c(OC)cc(OC)c2OC
• Title of publication: Crystal structure of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene, C~10~H~2~Br (OCH~3~)~5~
• Authors of publication: Sörgel, S.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 278 - 280
• a: 11.295 ± 0.002 Å
• b: 23.628 ± 0.005 Å
• c: 16.61 ± 0.003 Å
• α: 90°
• β: 92.145 ± 0.005°
• γ: 90°
• Cell volume: 4429.7 ± 1.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No