Information card for entry 4084120

Structure parameters

• Formula: C13 H14 N3 O3 Re
• Calculated formula: C13 H14 N3 O3 Re
• SMILES: [Re]1234(C#[O])(C#[O])(C#[O])[c]5([cH]4[cH]3[cH]2[cH]15)N=C1N(CCN1C)C
• Title of publication: Guanidine-Functionalized Rhenium Cyclopentadienyl Carbonyl Complexes: Synthesis and Cooperative Activation of H‒H and O‒H Bonds
• Authors of publication: Teets, Thomas S.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4107
• a: 9.8852 ± 0.0005 Å
• b: 14.8057 ± 0.0007 Å
• c: 9.5666 ± 0.0005 Å
• α: 90°
• β: 104.348 ± 0.002°
• γ: 90°
• Cell volume: 1356.47 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No