Information card for entry 4317086

Structure parameters

• Formula: C40 H32 Cl2 Cu2 N6 O4 S2
• Calculated formula: C40 H32 Cl2 Cu2 N6 O4 S2
• SMILES: [Cu]12(Cl)[O]=S(=O)(N1c1c(c3[n]2c2ccccc2[nH]3)cccc1)c1ccc(cc1)C
• Title of publication: Illuminating Metal-Ion Sensors: Benzimidazolesulfonamide Metal Complexes
• Authors of publication: David Martin; Matthieu Rouffet; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10226 - 10228
• a: 8.0634 ± 0.0016 Å
• b: 8.7327 ± 0.0017 Å
• c: 13.168 ± 0.003 Å
• α: 87.868 ± 0.003°
• β: 89.634 ± 0.002°
• γ: 89.154 ± 0.002°
• Cell volume: 926.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No