Information card for entry 2241832

Structure parameters

• Chemical name: Tricarbonyl(<i>N</i>-methylpyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)(thiocyanato-κ<i>N</i>)rhenium(I)
• Formula: C11 H8 N3 O4 Re S
• Calculated formula: C11 H8 N3 O4 Re S
• SMILES: [Re]1(C#[O])([O]=C(NC)c2[n]1cccc2)(C#[O])(C#[O])N=C=S
• Title of publication: Crystal structure of a second polymorph of tricarbonyl(<i>N</i>-methylpyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)(thiocyanato-κ<i>N</i>)rhenium(I)
• Authors of publication: Lyczko, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1386 - 1389
• a: 8.3456 ± 0.0001 Å
• b: 13.3241 ± 0.0001 Å
• c: 12.7011 ± 0.0001 Å
• α: 90°
• β: 99.284 ± 0.001°
• γ: 90°
• Cell volume: 1393.83 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0115
• Residual factor for significantly intense reflections: 0.0107
• Weighted residual factors for significantly intense reflections: 0.0248
• Weighted residual factors for all reflections included in the refinement: 0.0251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes