Information card for entry 8105372

Structure parameters

• Formula: C16 H18 Mn N10 O2 S2
• Calculated formula: C16 H18 Mn N10 O2 S2
• SMILES: c1ccn2c3[n]4c(n5ccc[n]5[Mn]4([n]12)(N=C=S)(N=C=S)[OH]C)nc(n3)N1CCOCC1
• Title of publication: The crystal structure of bis(isothiocyanato-κ1 N)-(methanol-κ1 O)-[2-morpholine-4-yl-4,6-di(pyrazol-1-yl)-1,3,5-triazine-κ3 N,N′,N′′] manganese(II), C16H18MnN10O2S2
• Authors of publication: Chu, Jin-Feng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1041 - 1043
• a: 7.8738 ± 0.0007 Å
• b: 12.012 ± 0.002 Å
• c: 12.182 ± 0.002 Å
• α: 85.635 ± 0.016°
• β: 81.077 ± 0.014°
• γ: 74.54 ± 0.014°
• Cell volume: 1096.3 ± 0.3 ų
• Cell temperature: 96.5 K
• Ambient diffraction temperature: 96.5 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: 0.0429
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No