Information card for entry 4082322

Structure parameters

• Chemical name: SH64
• Formula: C13 H15 Br N4 O3 P Re Si
• Calculated formula: C13 H15 Br N4 O3 P Re Si
• SMILES: C1(=PN2Cc3cccc[n]3[Re](C#[O])(C#[O])(C#[O])([N]2=N1)Br)[Si](C)(C)C
• Title of publication: Triazaphospholes versus Triazoles: An Investigation of the Differences between “Click”-Derived Chelating Phosphorus- and Nitrogen-Containing Heterocycles
• Authors of publication: Sklorz, Julian A. W.; Hoof, Santina; Sommer, Michael G.; Weißer, Fritz; Weber, Manuela; Wiecko, Jelena; Sarkar, Biprajit; Müller, Christian
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 511
• a: 11.0499 ± 0.001 Å
• b: 7.6838 ± 0.0004 Å
• c: 26.1 ± 0.002 Å
• α: 90°
• β: 100.745 ± 0.007°
• γ: 90°
• Cell volume: 2177.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No