Information card for entry 7044240

Structure parameters

• Chemical name: Bromo-(ethoxy-(thieno[2,3-b]thiophen-2-yl)-carbene)-tetracarbonyl-rhenium
• Formula: C13 H8 Br O5 Re S2
• Calculated formula: C13 H8 Br O5 Re S2
• SMILES: [Re](Br)(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)c1sc2sccc2c1
• Title of publication: Mono-, di- and tetrarhenium Fischer carbene complexes with thienothiophene substituents
• Authors of publication: Lamprecht, Zandria; Radhakrishnan, Shankara; Hildebrandt, Alexander; Lang, Heinrich; Liles, David Charles; Weststrate, Nora-ann; Lotz, Simon; Bezuidenhout, Daniela Ina
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 17.234 ± 0.0009 Å
• b: 6.4087 ± 0.0004 Å
• c: 16.266 ± 0.0008 Å
• α: 90°
• β: 116.618 ± 0.0017°
• γ: 90°
• Cell volume: 1606.13 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No