Information card for entry 7037032

Structure parameters

• Formula: C22 H20 Cl N2 O7 Re S
• Calculated formula: C22 H20 Cl N2 O7 Re S
• SMILES: [Re]1(Cl)(C#[O])(C#[O])(C#[O])[n]2c3c(ccc2)cc(c2c3[n]1ccc2)SCCOC(=O)COCCOC
• Title of publication: Rhenium tetrazolato complexes coordinated to thioalkyl-functionalised phenanthroline ligands: synthesis, photophysical characterisation, and incubation in live HeLa cells.
• Authors of publication: Werrett, Melissa V.; Wright, Phillip J.; Simpson, Peter V.; Raiteri, Paolo; Skelton, Brian W.; Stagni, Stefano; Buckley, Alysia G.; Rigby, Paul J.; Massi, Massimiliano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20636 - 20647
• a: 11.5291 ± 0.0011 Å
• b: 13.1863 ± 0.0012 Å
• c: 16.323 ± 0.002 Å
• α: 90.45 ± 0.008°
• β: 92.944 ± 0.008°
• γ: 110.77 ± 0.009°
• Cell volume: 2316.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No