Information card for entry 7712926

Structure parameters

• Formula: C21 H15 N6 O4 Re S
• Calculated formula: C21 H15 N6 O4 Re S
• SMILES: [Re]1(N2C(=S)N(c3ccc(cc3)OC)N=N2)([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O]
• 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: 19.7329 ± 0.0007 Å
• b: 18.0795 ± 0.0007 Å
• c: 12.6323 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4506.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No