Information card for entry 4080437

Structure parameters

• Formula: C16 H13 N2 O4 Re
• Calculated formula: C16 H13 N2 O4 Re
• SMILES: [Re]1([n]2cccc3c2c(c(cc3C)C)O1)(C#[O])(C#[O])(C#[O])[N]#CC
• Title of publication: Investigation of Monomeric versus Dimericfac-Rhenium(I) Tricarbonyl Systems Containing the Noninnocent 8-Oxyquinolate Ligand
• Authors of publication: Zhao, Helen C.; Mello, Barbara; Fu, Bi-Li; Chowdhury, Hara; Szalda, David J.; Tsai, Ming-Kang; Grills, David C.; Rochford, Jonathan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1832
• a: 12.9715 ± 0.0003 Å
• b: 11.7487 ± 0.0003 Å
• c: 11.2543 ± 0.0003 Å
• α: 90°
• β: 107.115 ± 0.001°
• γ: 90°
• Cell volume: 1639.18 ± 0.07 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 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: 0.043
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No