Information card for entry 7711204

Structure parameters

• Formula: C34 H21 Cl N5 O3 Re
• Calculated formula: C34 H21 Cl N5 O3 Re
• SMILES: [Re]1(Cl)([n]2cccc3c4[nH]c(nc4c4ccc[n]1c4c23)c1ccc(N(c2ccccc2)c2ccccc2)cc1)(C#[O])(C#[O])C#[O]
• Title of publication: A fundamental role of the solvent polarity and remote substitution of the 2-(4-R-phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline framework in controlling the ground- and excited-state properties of Re(i) chromophores [ReCl(CO)3(R-C6H4-imphen)]
• Authors of publication: Szłapa-Kula, Agata; Palion-Gazda, Joanna; Ledwon, Przemyslaw; Erfurt, Karol; Machura, Barbara
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.2661 ± 0.0005 Å
• b: 10.977 ± 0.0005 Å
• c: 15.4545 ± 0.0006 Å
• α: 95.821 ± 0.004°
• β: 98.126 ± 0.004°
• γ: 107.294 ± 0.004°
• Cell volume: 1468.6 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No