Information card for entry 7039134

Structure parameters

• Formula: C18 H11 Br N3 O3 Re
• Calculated formula: C18 H11 Br N3 O3 Re
• SMILES: [Re]1(Br)([n]2c(c3[n]1c(ccc3)c1ncccc1)cccc2)(C#[O])(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: 31.1537 ± 0.0007 Å
• b: 7.1176 ± 0.0002 Å
• c: 16.8519 ± 0.0004 Å
• α: 90°
• β: 111.023 ± 0.001°
• γ: 90°
• Cell volume: 3488 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No