Information card for entry 7706580

Structure parameters

• Formula: C26 H29 Br N O3 Re S2
• Calculated formula: C26 H29 Br N O3 Re S2
• SMILES: [Re]1(Br)([S](C=C(SC(C)(C)C)[N]1=C(c1ccccc1)c1ccccc1)C(C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: 2-Azabutadiene complexes of rhenium(I): <i>S</i>,<i>N</i>-chelated species with photophysical properties heavily governed by the ligand hidden traits.
• Authors of publication: Schlachter, Adrien; Juvenal, Frank; Kinghat Tangou, Rodolphe; Khatyr, Abderrahim; Guyon, Fabrice; Karsenti, Paul-Ludovic; Strohmann, Carsten; Kubicki, Marek M.; Rousselin, Yoann; Harvey, Pierre D.; Knorr, Michael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 2945 - 2963
• a: 9.6675 ± 0.0002 Å
• b: 23.3392 ± 0.0004 Å
• c: 12.9169 ± 0.0002 Å
• α: 90°
• β: 111.147 ± 0.0009°
• γ: 90°
• Cell volume: 2718.2 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No