Information card for entry 7039137

Structure parameters

• Formula: C28 H28 Br Cl3 N3 O2 Re
• Calculated formula: C28 H28 Br Cl3 N3 O2 Re
• SMILES: [Re]12(Br)([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C)C)C)c1c(cccc1C)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: 13.6894 ± 0.0003 Å
• b: 14.7004 ± 0.0004 Å
• c: 15.2437 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3067.64 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0202
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No