Information card for entry 7044063

Structure parameters

• Formula: C25 H25 Cu F6 N5 P
• Calculated formula: C25 H25 Cu F6 N5 P
• SMILES: [Cu]1234[n]5c(C[N]1(C)c1c([N]2(Cc2[n]3cccc2)Cc2[n]4cccc2)cccc1)cccc5.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A pentadentate nitrogen-rich copper electrocatalyst for water reduction with pH-dependent molecular mechanisms
• Authors of publication: Ekanayake, Danushka M.; Kulesa, Krista M.; Singh, Jaffarguriqbal; Kpogo, Kenneth Kwame; Mazumder, Shivnath; Schlegel, H. Bernhard; Verani, Claudio
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.9304 ± 0.0005 Å
• b: 15.6402 ± 0.0008 Å
• c: 16.58 ± 0.0008 Å
• α: 93.317 ± 0.003°
• β: 91.601 ± 0.003°
• γ: 99.641 ± 0.003°
• Cell volume: 2532.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.1 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: 0.0578
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0368
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No