Information card for entry 7240902

Structure parameters

• Formula: C12 H12 Br2 O4
• Calculated formula: C12 H12 Br2 O4
• Title of publication: A heterofunctional ligand approach for the preparation of high connectivity coordination polymers: combining a “bridge” and “pillar” in one ligand
• Authors of publication: AL-Fayaad, Hydar; Arachchige, Kasun; Clegg, Jack Kay
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 10.0468 ± 0.0003 Å
• b: 7.6582 ± 0.0002 Å
• c: 9.6509 ± 0.0002 Å
• α: 90°
• β: 117.188 ± 0.003°
• γ: 90°
• Cell volume: 660.5 ± 0.03 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No