Information card for entry 7029179

Structure parameters

• Formula: C15 H10 Br N2 O4 Re S2
• Calculated formula: C15 H10 Br N2 O4 Re S2
• SMILES: [Re]1(Br)([S](C2=C(SC)C(=O)n3c2[n]1c1c3cccc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: New azido-substituted tantalum compounds: syntheses and DFT examination of nitrogen-rich mono-, di-, and trinuclear tantalum(v) compounds.
• Authors of publication: Huang, Shih-Huang; Nesterov, Vladimir N.; Richmond, Michael G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3453 - 3461
• a: 9.766 ± 0.003 Å
• b: 14.521 ± 0.004 Å
• c: 12.972 ± 0.003 Å
• α: 90°
• β: 98.868 ± 0.005°
• γ: 90°
• Cell volume: 1817.6 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No