Information card for entry 4517810

Structure parameters

• Formula: C46 H38 Cl0 Mn3 N4 O16
• Calculated formula: C46 H38 Mn3 N4 O16
• Title of publication: Discerning Detection of Mutagenic Biopollutant TNP from Water and Soil Samples with Transition Metal-Containing Luminescence Metal‒Organic Frameworks
• Authors of publication: Hazra, Abhijit; Bej, Sourav; Mondal, Amita; Murmu, Naresh Chandra; Banerjee, Priyabrata
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 9.532 ± 0.005 Å
• b: 11.506 ± 0.006 Å
• c: 14.533 ± 0.008 Å
• α: 99.097 ± 0.007°
• β: 90.829 ± 0.007°
• γ: 104.91 ± 0.007°
• Cell volume: 1518.3 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1529
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No