Information card for entry 4310216

Structure parameters

• Formula: C38 H22 Cl16 Mn2 N4 O10
• Calculated formula: C38 H16 Cl16 Mn2 N4 O10
• SMILES: c1cccc(CNCCNCc2cccc[n]2[Mn]23(Oc4c(c(c(c(c4Cl)Cl)Cl)Cl)O2)Oc2c(c(c(c(c2O3)Cl)Cl)Cl)Cl)[n]1[Mn]12(Oc3c(c(c(c(c3O1)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O2)Cl)Cl)Cl)Cl.O.O
• Title of publication: Syntheses, Crystal Structures, and Spectroscopic and Magnetic Properties of [Mn2III(H2L1)(Cl4Cat)4.2H2O]∞and [Mn2III(H2L2)(Cl4Cat)4.2CH3CN.2H2O]\ιnfty: Temperature-Dependent Valence Tautomerism in Solution
• Authors of publication: Nizamuddin Shaikh; Sanchita Goswami; Anangamohan Panja; Hao-Ling Sun; Feng Pan; Song Gao; Pradyot Banerjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9714 - 9722
• a: 9.1408 ± 0.0003 Å
• b: 12.0072 ± 0.0004 Å
• c: 12.7159 ± 0.0005 Å
• α: 116.1 ± 0.002°
• β: 96.903 ± 0.001°
• γ: 100.861 ± 0.002°
• Cell volume: 1197.79 ± 0.08 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: 0.2218
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.255
• Weighted residual factors for all reflections included in the refinement: 0.3179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No