Information card for entry 1551624

Structure parameters

• Formula: C8 H11 N2 O3 Re S
• Calculated formula: C8 H11 N2 O3 Re S
• SMILES: [Re]12(SCC[NH]2Cc2[n]1cccc2)(=O)(=O)=O
• Title of publication: Rhenium Complex with 2-[(2-Pyridylmethyl)amino]ethanethiol
• Authors of publication: MIKURIYA, Masahiro; WATANABE, Tetsuji; SUYAMA, Aiko; YOSHIOKA, Daisuke
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Journal issue: 0
• Pages of publication: 3
• a: 10.054 ± 0.005 Å
• b: 8.466 ± 0.004 Å
• c: 12.924 ± 0.007 Å
• α: 90°
• β: 108.552 ± 0.009°
• γ: 90°
• Cell volume: 1042.9 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0203
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No