Information card for entry 7706044

Structure parameters

• Formula: C14 H16 Br N2 O3 Re
• Calculated formula: C14 H16 Br N2 O3 Re
• SMILES: Br[Re]1(C#[O])(C#[O])(C#[O])[n]2ccccc2C=[N]1CCCCC
• Title of publication: Lipophilic Re(CO)₃pyca complexes for Mid-IR imaging applications.
• Authors of publication: Schrage, Briana R.; Frisinger, Baylee R.; Schmidtke Sobeck, Sarah J.; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 1069 - 1075
• a: 13.0993 ± 0.0005 Å
• b: 9.2231 ± 0.0004 Å
• c: 13.0735 ± 0.0005 Å
• α: 90°
• β: 92.466 ± 0.002°
• γ: 90°
• Cell volume: 1578.03 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No