Information card for entry 7714701

Structure parameters

• Formula: C44 H40 Cl2 Fe Ni O2 P2 S2
• Calculated formula: C44 H40 Cl2 Fe Ni O2 P2 S2
• SMILES: [Ni]12(SC(=C3C(=O)CC(CC3=O)(C)C)S1)[P](c1ccccc1)(c1ccccc1)[c]13[Fe]456789%10([c]%11([P]2(c2ccccc2)c2ccccc2)[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[cH]9[cH]3%10.ClCCl
• Title of publication: The rigidity and chelation effect of ligands on the hydrogen evolution reaction catalyzed by Ni(II) complexes.
• Authors of publication: Mishra, Anjali; Mishra, Gaurav Kumar; Anamika, ?; Singh, Nanhai; Kant, Rama; Kumar, Kamlesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1680 - 1690
• a: 11.2514 ± 0.0008 Å
• b: 15.9569 ± 0.0012 Å
• c: 22.9243 ± 0.0018 Å
• α: 90°
• β: 103.348 ± 0.002°
• γ: 90°
• Cell volume: 4004.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No