Information card for entry 4510291

Structure parameters

• Formula: C16 H18 Mn N4 S2
• Calculated formula: C16 H18 Mn N4 S2
• SMILES: [Mn](N=C=S)(N=C=S)([n]1ccc(cc1)CC)[n]1ccc(cc1)CC
• Title of publication: Synthesis, Structures, Polymorphism, and Magnetic Properties of Transition Metal Thiocyanato Coordination Compounds
• Authors of publication: Wöhlert, Susanne; Runčevski, Tomče; Dinnebier, Robert E.; Ebbinghaus, Stefan G.; Näther, Christian
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1902
• a: 5.7737 ± 0.0004 Å
• b: 18.3907 ± 0.001 Å
• c: 8.5647 ± 0.0006 Å
• α: 90°
• β: 96.165 ± 0.008°
• γ: 90°
• Cell volume: 904.16 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No