Information card for entry 7712571

Structure parameters

• Formula: C14 H9 Br Cl N2 O3 Re
• Calculated formula: C14 H9 Br Cl N2 O3 Re
• SMILES: [Re]1(Br)([n]2ccccc2c2[n]1c(ccc2)CCl)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, characterization, and in vivo evaluation of the anticancer activity of a series of 5- and 6-(halomethyl)-2,2'-bipyridine rhenium tricarbonyl complexes.
• Authors of publication: Nasiri Sovari, Sara; Kolly, Isabelle; Schindler, Kevin; Djurić, Ana; Srdić-Rajić, Tatjana; Crochet, Aurelien; Pavic, Aleksandar; Zobi, Fabio
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.8442 ± 0.0003 Å
• b: 11.1458 ± 0.0003 Å
• c: 21.9911 ± 0.0005 Å
• α: 90°
• β: 92.621 ± 0.002°
• γ: 90°
• Cell volume: 3144.93 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No