Information card for entry 4341463

Structure parameters

• Formula: C14.5 H16.5 Cl1.5 F3 N4 O6 Re S
• Calculated formula: C14.5 H16.5 Cl1.5 F3 N4 O6 Re S
• SMILES: [Re]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl
• Title of publication: Pyrazolylamidino Ligands from Coupling of Acetonitrile and Pyrazoles: A Systematic Study.
• Authors of publication: Gómez-Iglesias, Patricia; Arroyo, Marta; Bajo, Sonia; Strohmann, Carsten; Miguel, Daniel; Villafañe, Fernando
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141107133009008
• a: 10.6571 ± 0.0006 Å
• b: 13.8282 ± 0.0008 Å
• c: 17.0627 ± 0.0012 Å
• α: 80.62 ± 0.005°
• β: 89.784 ± 0.005°
• γ: 68.13 ± 0.006°
• Cell volume: 2297.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No