Information card for entry 2023164

Structure parameters

• Chemical name: (<i>N</i>-{2-[(2-Aminoethyl)amino]ethyl}-4'-methyl-[1,1'-biphenyl]-4-sulfonamidato)tricarbonylrhenium(I)
• Formula: C20 H22 N3 O5 Re S
• Calculated formula: C20 H22 N3 O5 Re S
• SMILES: [Re]12([NH2]CC[NH]1CCN2S(=O)(=O)c1ccc(cc1)c1ccc(cc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, spectroscopic analysis and crystal structure of (<i>N</i>-{2-[(2-amino-eth-yl)amino]-eth-yl}-4'-methyl-[1,1'-biphenyl]-4-sulfonamidato)tri-carb-on-ylrhenium(I).
• Authors of publication: Kaluthanthiri, Dinithi; Perera, Theshini; Fronczek, Frank R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 742 - 745
• a: 18.5651 ± 0.0009 Å
• b: 7.6604 ± 0.0004 Å
• c: 15.4897 ± 0.0011 Å
• α: 90°
• β: 95.472 ± 0.002°
• γ: 90°
• Cell volume: 2192.8 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0639
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No