Information card for entry 8107531

Structure parameters

• Formula: C20 H14 N5 O6 Re
• Calculated formula: C20 H14 N5 O6 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2c3ccccc3ccc2c2cccc[n]12)[n]1ccc[nH]1.N(=O)(=O)[O-]
• Title of publication: The crystal structure of fac-tricarbonyl(2-pyridin-2-yl-quinoline-κ2 N,N′)-(pyrazole-κN)rhenium(I)nitrate, C20H14N4O3ReNO3
• Authors of publication: Sithole, Sibusiso A.; Malan, Federick P.; Katerere, David R.; Manicum, Amanda-Lee E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 685 - 687
• a: 12.9572 ± 0.0002 Å
• b: 9.1568 ± 0.0002 Å
• c: 17.3658 ± 0.0003 Å
• α: 90°
• β: 97.267 ± 0.002°
• γ: 90°
• Cell volume: 2043.84 ± 0.07 ų
• Cell temperature: 153.76 ± 0.1 K
• Ambient diffraction temperature: 153.76 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0296
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No