Information card for entry 7039131

Structure parameters

• Formula: C28 H27 Br N3 O3 Re
• Calculated formula: C28 H27 Br N3 O3 Re
• SMILES: [Re]1(Br)([N](=C(C)c2[n]1c(ccc2)/C(=N/c1c(cccc1C)C)C)c1c(cccc1C)C)(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: 8.1121 ± 0.0002 Å
• b: 9.8192 ± 0.0003 Å
• c: 17.6928 ± 0.0005 Å
• α: 84.75 ± 0.0016°
• β: 87.4045 ± 0.0015°
• γ: 72.1162 ± 0.0014°
• Cell volume: 1335.37 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No