Information card for entry 4308257

Structure parameters

• Common name: [ReOCl(PhCONCSNPhMe)2]
• Chemical name: Chlorooxobis(N-benzoyl-N'-phenyl-N'-methylthioureato-O,S)rhenium(V)
• Formula: C30 H26 Cl N4 O3 Re S2
• Calculated formula: C30 H26 Cl N4 O3 Re S2
• SMILES: [Re]12(Cl)(=O)([S]=C(N=C(O1)c1ccccc1)N(c1ccccc1)C)[S]=C(N=C(O2)c1ccccc1)N(C)c1ccccc1
• Title of publication: Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas
• Authors of publication: Nguyen Hung Huy; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5310 - 5319
• a: 19.7272 ± 0.001 Å
• b: 18.8114 ± 0.001 Å
• c: 18.5113 ± 0.001 Å
• α: 90°
• β: 117.852 ± 0.01°
• γ: 90°
• Cell volume: 6073.7 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No