Information card for entry 7039135

Structure parameters

• Formula: C23 H19 Cl N3 O2 Re
• Calculated formula: C23 H19 Cl N3 O2 Re
• SMILES: [Re]12(Cl)([n]3c(C(=[N]1c1ccccc1)C)cccc3C(=[N]2c1ccccc1)C)(C#[O])C#[O]
• Title of publication: Capturing Re(i) in an neutral N,N,N pincer Scaffold and resulting enhanced absorption of visible light.
• Authors of publication: Bulsink, Philip; Al-Ghamdi, Ahlam; Joshi, Prajesh; Korobkov, Ilia; Woo, Tom; Richeson, Darrin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8885 - 8896
• a: 11.6013 ± 0.0007 Å
• b: 12.4262 ± 0.0007 Å
• c: 15.5501 ± 0.0009 Å
• α: 90°
• β: 100.114 ± 0.002°
• γ: 90°
• Cell volume: 2206.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0237
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No