Information card for entry 4001082

Structure parameters

• Formula: C25 H19 Br N5 O4 Re
• Calculated formula: C25 H19 Br N5 O4 Re
• SMILES: Br[Re]1(C#[O])(C#[O])(C#[O])[n]2c3c(ccc2)c2c(c4ccc[n]1c34)[nH]c(c1ccccc1)n2.C(=O)N(C)C
• Title of publication: Imidazo[4,5-f]-1,10-phenanthrolines: Versatile Ligands for the Design of Metallomesogens
• Authors of publication: Cardinaels, Thomas; Ramaekers, Jan; Nockemann, Peter; Driesen, Kris; Van Hecke, Kristof; Van Meervelt, Luc; Lei, Shengbin; De Feyter, Steven; Guillon, Daniel; Donnio, Bertrand; Binnemans, Koen
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 1278
• a: 8.89 ± 0.006 Å
• b: 10.729 ± 0.007 Å
• c: 13.263 ± 0.008 Å
• α: 81.23 ± 0.04°
• β: 71.34 ± 0.04°
• γ: 80.52 ± 0.04°
• Cell volume: 1175.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No