Information card for entry 7712928

Structure parameters

• Formula: C23 H18 Cl N6 O4 Re S
• Calculated formula: C23 H18 Cl N6 O4 Re S
• SMILES: [Re]1(N2N=NN(C2=S)c2ccc(Cl)cc2)([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O].O=C(C)C
• Title of publication: Synthesis and the photophysical and biological properties of tricarbonyl Re(I) diimine complexes bound to thiotetrazolato ligands.
• Authors of publication: Stephens, Liam J.; Dallerba, Elena; Kelderman, Jenisi T. A.; Levina, Aviva; Werrett, Melissa V.; Lay, Peter A.; Massi, Massimiliano; Andrews, Philip C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 15
• Pages of publication: 4835 - 4848
• a: 12.9404 ± 0.0005 Å
• b: 9.4757 ± 0.0003 Å
• c: 20.6156 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2527.87 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No