Information card for entry 7014900

Structure parameters

• Formula: C16 H14 Br2 N2 O2 Zn
• Calculated formula: C16 H14 Br2 N2 O2 Zn
• SMILES: [Zn](Br)(Br)([n]1c(oc2c1cccc2)C)[n]1c(oc2c1cccc2)C
• Title of publication: Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides.
• Authors of publication: Jones, Roderick C.; Chojnacka, Maja W.; Quail, J. Wilson; Gardiner, Michael G.; Decken, Andreas; Yates, Brian F.; Gossage, Robert A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 1594 - 1600
• a: 9.522 ± 0.007 Å
• b: 25.846 ± 0.019 Å
• c: 7.222 ± 0.005 Å
• α: 90°
• β: 108.101 ± 0.01°
• γ: 90°
• Cell volume: 1689 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No