Information card for entry 7040357

Structure parameters

• Formula: C15.5 H14 Cl2 N5 O5 Re
• Calculated formula: C15.5 H14 Cl2 N5 O5 Re
• Title of publication: A combined experimental and DFT investigation on the structure and CO-releasing properties of mono and binuclear fac-Re(I)(CO)3 complexes with 5-pyridin-2-ylmethylene-amino uracils.
• Authors of publication: Jiménez-Pulido, Sonia B; Illán-Cabeza, Nuria A; Hueso-Ureña, Francisco; Maldonado, Carmen R.; Sánchez-Sánchez, Purificación; Fernández-Liencres, M Paz; Fernández-Gómez, Manuel; Moreno-Carretero, Miguel N
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 15142 - 15154
• a: 13.7068 ± 0.001 Å
• b: 10.7442 ± 0.0008 Å
• c: 13.8605 ± 0.0009 Å
• α: 90°
• β: 103.693 ± 0.005°
• γ: 90°
• Cell volume: 1983.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No