Information card for entry 4038975

Structure parameters

• Formula: C34 H28 Br N4 O5 Re
• Calculated formula: C34 H28 Br N4 O5 Re
• SMILES: c1ccc2c3c4c(c5c2nc(c2cccc(c2OC)OC)n5c2ccc(cc2)C(C)(C)C)ccc[n]4[Re](C#[O])(C#[O])(C#[O])(Br)[n]13
• Title of publication: Synthesis and characterisation of phosphorescent rhenium(I) complexes of hydroxy- and methoxy-substituted imidazo[4,5- f ]-1,10-phenanthroline ligands
• Authors of publication: Bonello, R. Owen; Pitak, Mateusz B.; Coles, Simon J.; Hallett, Andrew J.; Fallis, Ian A.; Pope, Simon J.A.
• Journal of publication: Journal of Organometallic Chemistry
• Year of publication: 2017
• Journal volume: 841
• Pages of publication: 39 - 47
• a: 11.1587 ± 0.0008 Å
• b: 13.0479 ± 0.001 Å
• c: 13.1431 ± 0.001 Å
• α: 111.784 ± 0.008°
• β: 110.74 ± 0.008°
• γ: 97.685 ± 0.007°
• Cell volume: 1582.4 ± 0.3 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: 0.0412
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No