Information card for entry 1570073

Structure parameters

• Formula: C30 H18 Br2 N2 O4 Zn
• Calculated formula: C30 H18 Br2 N2 O4 Zn
• SMILES: [Zn]123(OC(=[O]1)c1cc4ccc(cc4cc1)C(=[O]1)O[Zn]41[n]1c5c(ccc1)ccc1c5[n]4ccc1)([n]1c4c(ccc1)ccc1c4[n]3ccc1)OC(=[O]2)c1cc2ccc(cc2cc1)C(=O)[O-].c1cc(Br)ccc1Br.c1cc(Br)ccc1Br
• Title of publication: Noncovalent interaction guided selectivity of haloaromatic isomers in a flexible porous coordination polymer.
• Authors of publication: Jena, Rohan; Laha, Subhajit; Dwarkanath, Nimish; Hazra, Arpan; Haldar, Ritesh; Balasubramanian, Sundaram; Maji, Tapas Kumar
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12321 - 12330
• a: 7.621 ± 0.0001 Å
• b: 9.8308 ± 0.0002 Å
• c: 17.4204 ± 0.0004 Å
• α: 90°
• β: 91.107 ± 0.001°
• γ: 90°
• Cell volume: 1304.9 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No