Information card for entry 7059174

Structure parameters

• Formula: C61 H43 N3 O P2 Ru S
• Calculated formula: C61 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: 9.6836 ± 0.0012 Å
• b: 12.2483 ± 0.0015 Å
• c: 21.905 ± 0.003 Å
• α: 86.801 ± 0.003°
• β: 86.645 ± 0.003°
• γ: 67.402 ± 0.003°
• Cell volume: 2393 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No