Information card for entry 2242773

Structure parameters

• Chemical name: Tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II)
• Formula: C50 H36 Mn N6 O4 S2
• Calculated formula: C50 H36 Mn N6 O4 S2
• SMILES: [Mn](N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1
• Title of publication: Tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II)
• Authors of publication: Wellm, Carsten; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1899 - 1902
• a: 9.1463 ± 0.0006 Å
• b: 20.999 ± 0.0011 Å
• c: 11.2177 ± 0.0007 Å
• α: 90°
• β: 90.493 ± 0.007°
• γ: 90°
• Cell volume: 2154.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes