Information card for entry 7706047

Structure parameters

• Formula: C16 H20 Cl N2 O3 Re
• Calculated formula: C16 H20 Cl N2 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2ccccc2C=[N]1CCCCCCC
• 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: 14.1835 ± 0.001 Å
• b: 9.7002 ± 0.0007 Å
• c: 12.7862 ± 0.0009 Å
• α: 90°
• β: 91.48 ± 0.003°
• γ: 90°
• Cell volume: 1758.6 ± 0.2 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: 0.0397
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No