Information card for entry 7712927

Structure parameters

• Formula: C23 H15 N6 O3 Re S
• Calculated formula: C23 H15 N6 O3 Re S
• SMILES: [Re]1(N2N=NN(C2=S)c2ccc(cc2)C)([n]2cccc3c2c2[n]1cccc2cc3)(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: 11.671 ± 0.0003 Å
• b: 13.1288 ± 0.0004 Å
• c: 14.248 ± 0.0004 Å
• α: 90°
• β: 90.818 ± 0.002°
• γ: 90°
• Cell volume: 2182.94 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0679
• 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