Information card for entry 7010767

Structure parameters

• Formula: C18 H20 Cl2 Cu N4 O S
• Calculated formula: C18 H20 Cl2 Cu N4 O S
• SMILES: [Cu]12([S](CCc3[n]1c1ccccc1[nH]3)CCc1[n]2c2c([nH]1)cccc2)(Cl)[OH2].[Cl-]
• Title of publication: Synthesis, structure, spectra and redox of Cu(ii) complexes of chelating bis(benzimidazole)—thioether ligands as models for electron transfer blue copper proteins
• Authors of publication: Vaidyanathan, Mathrubootham; Balamurugan, Ramalingam; Sivagnanam, Usha; Palaniandavar, Mallayan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 3498 - 3506
• a: 9.466 ± 0.003 Å
• b: 9.48 ± 0.003 Å
• c: 11.519 ± 0.002 Å
• α: 75.88 ± 0.018°
• β: 81.362 ± 0.018°
• γ: 80.03 ± 0.02°
• Cell volume: 981 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No