Information card for entry 7050238

Structure parameters

• Formula: C18 H12 Cl N4 O3 Re
• Calculated formula: C18 H12 Cl N4 O3 Re
• SMILES: [Re]1(Cl)([n]2c(N(c3[n]1cccc3)c1cccnc1)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: 11.125 ± 0.004 Å
• b: 14.259 ± 0.004 Å
• c: 14.454 ± 0.006 Å
• α: 98.149 ± 0.015°
• β: 111.39 ± 0.02°
• γ: 112.669 ± 0.015°
• Cell volume: 1860.6 ± 1.3 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: 0.0702
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No