Information card for entry 7038821

Structure parameters

• Formula: C47 H38 Cu2 N6 O7
• Calculated formula: C47 H38 Cu2 N6 O7
• SMILES: [Cu]123([O]4[Cu]5([O]=CO1)(OC=O)[n]1c(C4(C)c4[n]2c(ccc4)c2[n]3c(c(n2C)c2ccccc2)c2ccccc2)cccc1c1[n]5c(c(n1C)c1ccccc1)c1ccccc1)OC=O
• Title of publication: Copper complexes as catalyst precursors in the electrochemical hydrogen evolution reaction.
• Authors of publication: Kügler, Merle; Scholz, Julius; Kronz, Andreas; Siewert, Inke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6974 - 6982
• a: 11.231 ± 0.002 Å
• b: 12.002 ± 0.002 Å
• c: 15.218 ± 0.003 Å
• α: 98.67 ± 0.03°
• β: 97.62 ± 0.03°
• γ: 95.17 ± 0.03°
• Cell volume: 1997.2 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No