Information card for entry 4339273

Structure parameters

• Formula: C11 H6 Cl N4 O3 Re
• Calculated formula: C11 H6 Cl N4 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2ccncc2c2cncc[n]12
• Title of publication: Synthesis, characterization, photophysical, and computational studies of rhenium(I) tricarbonyl complexes containing the derivatives of bipyrazine.
• Authors of publication: Kirgan, Robert; Simpson, Megan; Moore, Curtis; Day, Jeff; Bui, Loan; Tanner, Clayton; Rillema, D. Paul
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 6464 - 6472
• a: 6.4993 ± 0.0004 Å
• b: 6.5962 ± 0.0004 Å
• c: 15.2702 ± 0.0008 Å
• α: 101.79 ± 0.002°
• β: 92.935 ± 0.003°
• γ: 102.198 ± 0.002°
• Cell volume: 623.31 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0106
• Residual factor for significantly intense reflections: 0.01
• Weighted residual factors for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections included in the refinement: 0.0251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No