Information card for entry 7709115

Structure parameters

• Chemical name: Carbonyl-bromide-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}-(η2-C,C?-2-propinylpyridine)-tungsten(II)
• Formula: C27 H35 B Br N7 O W
• Calculated formula: C27 H35 B Br N7 O W
• SMILES: [W]123(Br)([n]4n([BH](n5[n]1c(c(c5C)C)C)n1[n]2c(c(c1C)C)C)c(c(c4C)C)C)([C](#[C]3C)c1ncccc1)C#[O]
• Title of publication: Development and application of redox-active cyclometallating ligands based on W(II) alkyne complexes
• Authors of publication: Hüttenschmidt, Mareike; Lange, Helge; Cordero, Miguel A. Argüello; Villinger, Alexander; Lochbrunner, Stefan; Seidel, Wolfram Willy
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.884 ± 0.0006 Å
• b: 15.1727 ± 0.001 Å
• c: 19.1312 ± 0.0012 Å
• α: 90°
• β: 96.075 ± 0.002°
• γ: 90°
• Cell volume: 2852.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No