Information card for entry 7050236

Structure parameters

• Formula: C23 H15 Cl N3 O3 Re
• Calculated formula: C23 H15 Cl N3 O3 Re
• SMILES: [Re]1(Cl)([n]2c(N(c3cc4c(cc3)cccc4)c3[n]1cccc3)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: 12.1864 ± 0.0013 Å
• b: 13.9338 ± 0.0015 Å
• c: 14.076 ± 0.002 Å
• α: 61.504 ± 0.012°
• β: 85.83 ± 0.008°
• γ: 79.965 ± 0.009°
• Cell volume: 2068.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0322
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No