Information card for entry 7022123

Structure parameters

• Formula: C43 H36 Cl2 N3 O2 P2 Re
• Calculated formula: C43 H36 Cl2 N3 O2 P2 Re
• SMILES: C(#[O])[Re]123([n]4ccccc4N=[N]1c1c(ccc4ccccc14)O2)[P](c1ccccc1)(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Mononuclear and dinuclear Re(I) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies.
• Authors of publication: Mondal, Pallab; Hens, Amar; Basak, Sucharita; Rajak, Kajal Krishna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1536 - 1549
• a: 11.429 ± 0.002 Å
• b: 28.788 ± 0.006 Å
• c: 12.82 ± 0.003 Å
• α: 90°
• β: 112 ± 0.03°
• γ: 90°
• Cell volume: 3910.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.346
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No