Information card for entry 7050239

Structure parameters

• Formula: C21 H18 Cl N4 O3 Re
• Calculated formula: C21 H18 Cl N4 O3 Re
• SMILES: [Re]1(Cl)([n]2c(N(c3[n]1cccc3)c1ccc(N(C)C)cc1)cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: New ligands in the 2,2'-dipyridylamine series and their Re(I) complexes; synthesis, structures and luminescence properties
• Authors of publication: Nail M. Shavaleev; Andrea Barbieri; Zöe R. Bell; Michael D. Ward; Francesco Barigelletti
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 398 - 405
• a: 9.1998 ± 0.0015 Å
• b: 21.486 ± 0.004 Å
• c: 21.451 ± 0.004 Å
• α: 90°
• β: 93.7 ± 0.004°
• γ: 90°
• Cell volume: 4231.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No