Information card for entry 7042808

Structure parameters

• Formula: C22 H21 Cl4 N4 O4 Re
• Calculated formula: C22 H21 Cl4 N4 O4 Re
• SMILES: [Re]12([N](Cc3[n]1cccc3)(Cc1[n]2cccc1)Cc1ncccc1)(C#[O])(C#[O])C#[O].[Cl-].ClC(Cl)Cl.O
• Title of publication: Electrocatalytic Generation of H2 from Neutral Water in Acetonitrile Using Manganese Polypyridyl Complexes with Ligand Assistance
• Authors of publication: Richeson, Darrin; Rao, Gyandshwar Kumar; Jamshidi, Mohammad Parsa; Dawkins, Jeremy; Pell, Wendy; Korobkov, Ilia
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.758 ± 0.003 Å
• b: 10.896 ± 0.003 Å
• c: 11.559 ± 0.003 Å
• α: 85.079 ± 0.014°
• β: 81.257 ± 0.015°
• γ: 83.576 ± 0.015°
• Cell volume: 1327.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No