Information card for entry 7039136

Structure parameters

• Formula: C28 H28 Cl4 N3 O2 Re
• Calculated formula: C28 H28 Cl4 N3 O2 Re
• SMILES: [Re]12(Cl)([n]3c(C(=[N]1c1c(cccc1C)C)C)cccc3C(=[N]2c1c(cccc1C)C)C)(C#[O])C#[O].ClC(Cl)Cl
• 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: 13.5989 ± 0.0004 Å
• b: 14.5801 ± 0.0004 Å
• c: 15.3708 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3047.62 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No