Information card for entry 4082323

Structure parameters

• Formula: C15 H16 Br N4 O3 Re
• Calculated formula: C15 H16 Br N4 O3 Re
• SMILES: [Re]1(Br)([n]2nc(cn2Cc2[n]1cccc2)C(C)(C)C)(C#[O])(C#[O])C#[O]
• 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: 7.6834 ± 0.0007 Å
• b: 10.354 ± 0.0009 Å
• c: 13.0783 ± 0.0011 Å
• α: 79.26 ± 0.007°
• β: 76.666 ± 0.007°
• γ: 86.164 ± 0.007°
• Cell volume: 994.34 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No