Information card for entry 2021450

Structure parameters

• Chemical name: Dibromidobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κ<i>O</i>)cadmium(II)
• Formula: C28 H26 Br2 Cd N2 O4
• Calculated formula: C28 H26 Br2 Cd N2 O4
• SMILES: [Cd](Br)(Br)([O]=c1c(=CNc2c(OC)cccc2)cccc1)[O]=c1c(=CNc2c(OC)cccc2)cccc1
• Title of publication: The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds
• Authors of publication: Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 178 - 188
• a: 9.2772 ± 0.0003 Å
• b: 10.0935 ± 0.0003 Å
• c: 16.1021 ± 0.0005 Å
• α: 97.699 ± 0.002°
• β: 100.586 ± 0.002°
• γ: 111.149 ± 0.002°
• Cell volume: 1348.92 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes