Information card for entry 7713992

Structure parameters

• Formula: C52 H34 Cu2 N8 O5
• Calculated formula: C52 H34 Cu2 N8 O5
• SMILES: [Cu]1234Oc5c6[n]4c(Cn4c([n]([Cu]789Oc%10c%11[n]8c(c8[n]3c3c(n8Cc8[n]9c9c(O7)cccc9cc8)cccc3)ccc%11ccc%10)c3c4cccc3)c3[n]2c2c(O1)cccc2cc3)ccc6ccc5.O
• Title of publication: Electrocatalytic Hydrogen Evolution by a Dinuclear Copper Complex and Mechanistic Elucidation through DFT Studies
• Authors of publication: Raj, Manaswini; Makhal, Koushik; Raj, Dev; Mishra, Aman; Mallik, Bhabani S.; Padhi, Sumanta Kumar
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.5122 ± 0.0006 Å
• b: 12.5503 ± 0.0007 Å
• c: 15.0198 ± 0.0007 Å
• α: 100.619 ± 0.004°
• β: 98.708 ± 0.004°
• γ: 103.62 ± 0.004°
• Cell volume: 2029.38 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0308
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No