Information card for entry 7247740

Structure parameters

• Formula: C42 H35 Cu O3 P2 S
• Calculated formula: C42 H35 Cu O3 P2 S
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)SC2C(=[O]1)C(=O)C=2OCC
• Title of publication: The supramolecular frameworks and electrocatalytic properties of two new structurally diverse tertiary phosphane-appended nickel(ii) and copper(i) thiosquarates
• Authors of publication: Srivastava, Devyani; Kushwaha, Aparna; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Kumar, Abhinav; Muddassir, Mohd.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 48
• Pages of publication: 6822 - 6836
• a: 22.7584 ± 0.0008 Å
• b: 9.418 ± 0.0002 Å
• c: 18.1546 ± 0.0006 Å
• α: 90°
• β: 112.265 ± 0.004°
• γ: 90°
• Cell volume: 3601.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.6 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No