Information card for entry 7060256

Structure parameters

• Formula: C7 H6 Cl2 Mn N2 O3
• Calculated formula: C7 H6 Cl2 Mn N2 O3
• Title of publication: Oxalato bridged coordination polymer of manganese(iii) involving unconventional O⋯π-hole(nitrile) and antiparallel nitrile⋯nitrile contacts: antiproliferative evaluation and theoretical studies
• Authors of publication: Dutta, Debajit; Sharma, Pranay; Frontera, Antonio; Gogoi, Anshuman; Verma, Akalesh K.; Dutta, Diksha; Sarma, Bipul; Bhattacharyya, Manjit K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20021 - 20038
• a: 5.9147 ± 0.0004 Å
• b: 9.6733 ± 0.0007 Å
• c: 9.9806 ± 0.0007 Å
• α: 74.397 ± 0.004°
• β: 77.06 ± 0.003°
• γ: 79.148 ± 0.004°
• Cell volume: 531.02 ± 0.07 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2723
• Weighted residual factors for all reflections included in the refinement: 0.2732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No