Information card for entry 7036443

Structure parameters

• Formula: C8 H7 Cl N3 O3 Re
• Calculated formula: C8 H7 Cl N3 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2cccn2C(C)=[NH]1
• Title of publication: Luminescent rhenium(i) tricarbonyl complexes with pyrazolylamidino ligands: photophysical, electrochemical, and computational studies.
• Authors of publication: Gómez-Iglesias, Patricia; Guyon, Fabrice; Khatyr, Abderrahim; Ulrich, Gilles; Knorr, Michael; Martín-Alvarez, Jose Miguel; Miguel, Daniel; Villafañe, Fernando
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17516 - 17528
• a: 6.572 ± 0.0006 Å
• b: 9.0667 ± 0.0007 Å
• c: 10.3877 ± 0.0007 Å
• α: 103.633 ± 0.006°
• β: 103.439 ± 0.007°
• γ: 104.924 ± 0.007°
• Cell volume: 552.2 ± 0.09 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No