Information card for entry 7026360

Structure parameters

• Formula: C24 H17 Br N5 O3 Re S2
• Calculated formula: C24 H17 Br N5 O3 Re S2
• SMILES: [Re]1(Br)([n]2c(c3nn(c(c4sccc4)c3)C)cccc2c2[n]1n(c(c2)c1sccc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, characterization, and photophysical properties of a thiophene-functionalized bis(pyrazolyl) pyridine (BPP) tricarbonyl rhenium(I) complex.
• Authors of publication: Lytwak, Lauren A.; Stanley, Julie M.; Mejía, Michelle L; Holliday, Bradley J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7692 - 7699
• a: 14.664 ± 0.002 Å
• b: 9.897 ± 0.001 Å
• c: 17.33 ± 0.002 Å
• α: 90°
• β: 102.493 ± 0.002°
• γ: 90°
• Cell volume: 2455.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.843
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No