Information card for entry 4304774

Structure parameters

• Common name: Et2tcbPhCOOH
• Chemical name: N-(N',N'-diethylaminothiocarbonyl)-N'-(2-carboxyphenyl)benzamidine
• Formula: C20 H25 N3 O3 S
• Calculated formula: C20 H25 N3 O3 S
• SMILES: S=C(/N=C(/Nc1ccccc1C(=O)O)c1ccccc1)N(CC)CC.CO
• Title of publication: Rhenium and Technetium Complexes with Tridentate N-[(N",N"-Dialkylamino)(thiocarbonyl)]-N'-substituted Benzamidine Ligands
• Authors of publication: Nguyen Hung Huy; Jacqueline Grewe; Jennifer Schroer; Bernd Kuhn; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5136 - 5144
• a: 21.356 ± 0.002 Å
• b: 10.8093 ± 0.001 Å
• c: 18.663 ± 0.002 Å
• α: 90°
• β: 102.368 ± 0.01°
• γ: 90°
• Cell volume: 4208.2 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1837
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No