Information card for entry 7059318

Structure parameters

• Formula: C31 H26 Cl2 N4 O5 Zn
• Calculated formula: C31 H26 Cl2 N4 O5 Zn
• Title of publication: Unconventional DNA-relevant π-stacked hydrogen bonded arrays involving supramolecular guest benzoate dimers and cooperative anion‒π/π‒π/π‒anion contacts in coordination compounds of Co(ii) and Zn(ii) phenanthroline: experimental and theoretical studies
• Authors of publication: Bhattacharyya, Manjit K.; Saha, Utpal; Dutta, Debajit; Frontera, Antonio; Verma, Akalesh K.; Sharma, Pranay; Das, Amal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 11
• Pages of publication: 4504 - 4518
• a: 10.7414 ± 0.0009 Å
• b: 12.6975 ± 0.0012 Å
• c: 13.4453 ± 0.0009 Å
• α: 115.264 ± 0.007°
• β: 92.237 ± 0.006°
• γ: 111.454 ± 0.008°
• Cell volume: 1501.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No