Information card for entry 7056852

Structure parameters

• Formula: C32 H24 B Cu N4 P S2
• Calculated formula: C32 H24 B Cu N4 P S2
• SMILES: [Cu]1(Sc2n(c3c(n2)cccc3)Bn2c(S1)nc1c2cccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cu(i) complexes of dihydrobis(2-mercapto-benzimidazolyl)borate and dihydrobis(2-mercapto-benzothiazolyl)borate ligands: structural, photophysical and computational studies
• Authors of publication: Neshat, Abdollah; Varestan, Solmaz; Halvagar, Mohammad Reza
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 2036
• a: 9.6163 ± 0.0019 Å
• b: 10.933 ± 0.002 Å
• c: 15.489 ± 0.003 Å
• α: 82.36 ± 0.03°
• β: 79.31 ± 0.03°
• γ: 72.56 ± 0.03°
• Cell volume: 1521.4 ± 0.6 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: 0.3028
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.565
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No