Information card for entry 4331231

Structure parameters

• Formula: C13 H9 N2 O4 Re
• Calculated formula: C13 H9 N2 O4 Re
• SMILES: [Re]1(C#[O])([O]=Cc2n1ccc2)([n]1ccccc1)(C#[O])C#[O]
• Title of publication: Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An Experimental and Theoretical Investigation
• Authors of publication: Sohail Muhammad; Veeranna Yempally; Muhammad Anas; Salvador Moncho; Samuel J. Kyran; Edward N. Brothers; Donald J. Darensbourg; Ashfaq A. Bengali
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13041 - 13049
• a: 6.323 ± 0.005 Å
• b: 15.08 ± 0.011 Å
• c: 14.117 ± 0.01 Å
• α: 90°
• β: 95.05 ± 0.008°
• γ: 90°
• Cell volume: 1340.8 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No