Information card for entry 7039476

Structure parameters

• Formula: C53 H42 Cl N5 O5 Ru
• Calculated formula: C53 H42 Cl N5 O5 Ru
• SMILES: [Ru]123([n]4c(=Nc5n1c(cc5c1ccc(OC)cc1)c1ccc(OC)cc1)c(cc4c1c3cc(OC)cc1)c1ccc(OC)cc1)([n]1c(cccc1)c1[n]2cccc1)C#[O].Clc1ccccc1
• Title of publication: Azadipyrromethene cyclometalation in neutral Ru(II) complexes: photosensitizers with extended near-infrared absorption for solar energy conversion applications.
• Authors of publication: Bessette, André; Cibian, Mihaela; Ferreira, Janaina G.; DiMarco, Brian N.; Bélanger, Francis; Désilets, Denis; Meyer, Gerald J.; Hanan, Garry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10563 - 10576
• a: 22.3944 ± 0.0005 Å
• b: 22.3944 ± 0.0005 Å
• c: 17.6264 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8839.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No