Information card for entry 1565780

Structure parameters

• Formula: C26 H20 Cl2 Co N4 O6
• Calculated formula: C26 H20 Cl2 Co N4 O6
• SMILES: c1c(ccc[n]1[Co]([OH2])(OC(=O)c1ccccc1Cl)([n]1cc(ccc1)C#N)([OH2])OC(=O)c1ccccc1Cl)C#N
• Title of publication: Antiproliferative evaluation and supramolecular association involving electrostatically enhanced π-π interaction in isostructural coordination solids of Mn(II), Co(II) and Zn(II) chlorobenzoates: Experimental and theoretical studies
• Authors of publication: Nashre-ul-Islam, Swah Mohd.; Dutta, Debajit; Verma, Akalesh K.; Nath, Hiren; Frontera, Antonio; Sharma, Pranay; Bhattacharyya, Manjit K.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119161
• a: 7.0876 ± 0.0002 Å
• b: 13.6906 ± 0.0004 Å
• c: 14.1247 ± 0.0004 Å
• α: 90°
• β: 101.261 ± 0.002°
• γ: 90°
• Cell volume: 1344.18 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No