Information card for entry 7038579

Structure parameters

• Formula: C40 H32 Cu N4 O3 P S
• Calculated formula: C40 H32 Cu N4 O3 P S
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3c(S(=O)(=O)O2)cccc3)[n]2c(nc(cc2C)c2ccccc2)c2[n]1c(cc(n2)c1ccccc1)C
• Title of publication: Neutral copper(i) complexes featuring phosphinesulfonate chelates.
• Authors of publication: Vazart, F.; Savel, P.; Latouche, C.; Barone, V.; Camerel, F.; Roisnel, T.; Fillaut, J.-L.; Akdas-Kilig, H; Achard, M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6566 - 6573
• a: 32.0544 ± 0.0011 Å
• b: 14.5116 ± 0.0006 Å
• c: 18.9107 ± 0.0008 Å
• α: 90°
• β: 125.296 ± 0.001°
• γ: 90°
• Cell volume: 7179.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No