Information card for entry 7021786

Structure parameters

• Common name: Complex_1
• Formula: C31 H30 B Cu N5 P S3
• Calculated formula: C31 H30 B Cu N5 P S3
• SMILES: [B]12([H][Cu]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C3N1C=CN3C)[S]=c1ccccn21)N1C(=S)N(C=C1)C
• Title of publication: Copper and silver complexes bearing flexible hybrid scorpionate ligand.
• Authors of publication: Owen, Gareth R.; Gould, P. Hugh; Moore, Alexandra; Dyson, Gavin; Haddow, Mairi F.; Hamilton, Alex
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11074 - 11081
• a: 10.2651 ± 0.001 Å
• b: 10.932 ± 0.001 Å
• c: 16.217 ± 0.002 Å
• α: 100.384 ± 0.006°
• β: 97.985 ± 0.006°
• γ: 116.385 ± 0.004°
• Cell volume: 1553.2 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No