Information card for entry 7706049

Structure parameters

• Formula: C23 H34 Br N2 O3 Re
• Calculated formula: C23 H34 Br N2 O3 Re
• SMILES: Br[Re]1(C#[O])(C#[O])(C#[O])[n]2c(C=[N]1CCCCCCCCCCCCCC)cccc2
• 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: 6.5604 ± 0.0005 Å
• b: 8.0273 ± 0.0005 Å
• c: 24.7618 ± 0.0019 Å
• α: 96.463 ± 0.003°
• β: 94.773 ± 0.003°
• γ: 103.929 ± 0.002°
• Cell volume: 1249.37 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No