Information card for entry 4333281

Structure parameters

• Formula: C13 H10 Cl N4 O3 Re
• Calculated formula: C13 H10 Cl N4 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2cc(C)ncc2c2cnc(c[n]12)C
• 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: 27.105 ± 0.0005 Å
• b: 27.105 ± 0.0005 Å
• c: 11.2195 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7138.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No