Information card for entry 7716038

Structure parameters

• Formula: C27 H31 Cl F6 N7 O P Ru S
• Calculated formula: C27 H31 Cl F6 N7 O P Ru S
• SMILES: [Ru]1(Cl)([NH]=C2N=C(NC=C2CN2C=1SC(CCO)=C2C)C)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Vitamin B1-based thiazol-2-ylidene-Ru(II) complexes: recyclable transfer hydrogenation catalysts in water.
• Authors of publication: Kılınçarslan, Rafet; Tuncer, Hayriye; Özdemir, Namık; Çetinkaya, Bekir
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 9192 - 9197
• a: 11.4006 ± 0.0015 Å
• b: 18.081 ± 0.002 Å
• c: 15.713 ± 0.002 Å
• α: 90°
• β: 98.41 ± 0.004°
• γ: 90°
• Cell volume: 3204.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No