Information card for entry 7706587

Structure parameters

• Formula: C30 H21 I N O3 Re S2
• Calculated formula: C30 H21 I N O3 Re S2
• SMILES: [Re]1(I)([S](C(=C[N]1=C(c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1)(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: 7.3829 ± 0.0009 Å
• b: 21.931 ± 0.003 Å
• c: 22.433 ± 0.003 Å
• α: 61.691 ± 0.002°
• β: 88.62 ± 0.002°
• γ: 88.971 ± 0.002°
• Cell volume: 3196.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0722
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No