Information card for entry 7706588

Structure parameters

• Formula: C24 H25 Br N O3 Re S2
• Calculated formula: C24 H25 Br N O3 Re S2
• SMILES: Br[Re]1(C#[O])(C#[O])(C#[O])[N](=C(c2ccccc2)c2ccccc2)C=C(SC(C)C)[S]1C(C)C
• 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: 13.812 ± 0.003 Å
• b: 18.927 ± 0.003 Å
• c: 19.852 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5189.7 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No