Information card for entry 7059175

Structure parameters

• Formula: C60 H45 Cl2 N3 O P2 Ru S
• Calculated formula: C59 H43 N3 O P2 Ru S
• Title of publication: Coligand driven diverse organometallation in benzothiazolyl-hydrazone derivatized pyrene: ortho vs. peri C‒H activation
• Authors of publication: Dinda, Soumitra; Patra, Sarat Chandra; Roy, Subhadip; Halder, Supriyo; Weyhermüller, Thomas; Pramanik, Kausikisankar; Ganguly, Sanjib
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1407 - 1417
• a: 11.2036 ± 0.0009 Å
• b: 23.844 ± 0.0019 Å
• c: 37.483 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10013.2 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No