Information card for entry 7714605

Structure parameters

• Formula: C29 H22 Cl2 Cu N4
• Calculated formula: C29 H22 Cl2 Cu N4
• Title of publication: Formate dehydrogenase activity by a Cu(II)-based molecular catalyst and deciphering the mechanism using DFT studies.
• Authors of publication: Mishra, Aman; Srivastava, Diship; Raj, Dev; Patra, Niladri; Padhi, Sumanta Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1209 - 1220
• a: 19.874 ± 0.003 Å
• b: 18.63 ± 0.002 Å
• c: 15.83 ± 0.002 Å
• α: 90°
• β: 115.041 ± 0.004°
• γ: 90°
• Cell volume: 5310.2 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0661
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No