Information card for entry 4516959

Structure parameters

• Formula: C42 H38 Mn2 N2 O12
• Calculated formula: C42 H38 Mn2 N2 O12
• SMILES: c1cc(C2=[O][Mn]345([O]=C(c6ccccc6)O3)(O2)([O]=C(c2ccccc2)O4)[O]=C(c2ccccc2)O5)ccc1.[n]12c3C[OH][Mn]452([OH]Cc1ccc3)[n]1c(C[OH]5)cccc1C[OH]4
• Title of publication: New Set of Multicomponent Crystals as Efficient Heterogeneous Catalysts for the Synthesis of Cyclic Carbonates.
• Authors of publication: Kundu, Arunangshu; Saikia, Swagata; Majumder, Manoj; Sengupta, Oindrila; Bhattacharya, Biswajit; De, Gobinda Chandra; Ghosh, Sushobhan
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 5221 - 5232
• a: 21.5201 ± 0.0009 Å
• b: 10.55 ± 0.0005 Å
• c: 19.5452 ± 0.0008 Å
• α: 90°
• β: 117.251 ± 0.002°
• γ: 90°
• Cell volume: 3945 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No