Information card for entry 7210540

Structure parameters

• Formula: C21 H20 Br2 Cl2 O4
• Calculated formula: C21 H20 Br2 Cl2 O4
• SMILES: COC(=O)c1ccc(cc1)/C(=C(CBr)\c1ccc(cc1)C(=O)OC)CBr.C(Cl)Cl
• Title of publication: Syntheses, structures and luminescent properties of decorated lanthanide metal-organic frameworks of (E)-4,4'-(ethene-1,2-diyl)dibenzoic acids
• Authors of publication: Li, Yu; Song, Datong
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1821 - 1830
• a: 10.7778 ± 0.0005 Å
• b: 11.612 ± 0.0005 Å
• c: 18.5198 ± 0.0009 Å
• α: 90°
• β: 97.184 ± 0.003°
• γ: 90°
• Cell volume: 2299.59 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1208
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No