Information card for entry 7059374

Structure parameters

• Formula: C12 H16 Mn N4 O8 S
• Calculated formula: C12 H16 Mn N4 O8 S
• Title of publication: Charge-assisted hydrogen bond and nitrile⋯nitrile interaction directed supramolecular associations in Cu(ii) and Mn(ii) coordination complexes: anticancer, hematotoxicity and theoretical studies
• Authors of publication: Sharma, Pranay; Gogoi, Anshuman; Verma, Akalesh K.; Frontera, Antonio; Bhattacharyya, Manjit K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 5473 - 5488
• a: 17.1442 ± 0.0015 Å
• b: 8.3999 ± 0.0008 Å
• c: 12.5573 ± 0.0011 Å
• α: 90°
• β: 94.503 ± 0.004°
• γ: 90°
• Cell volume: 1802.8 ± 0.3 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: 0.0514
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No