Information card for entry 7060434

Structure parameters

• Formula: C44 H52 B Cu F4 N8 S4
• Calculated formula: C44 H52 B Cu F4 N8 S4
• SMILES: [Cu]12([S]=C3N(c4c(N3C(C)C)cccc4)CCN3C(=[S]1)N(c1c3cccc1)C(C)C)[S]=C1N(C(C)C)c3c(cccc3)N1CCN1C(=[S]2)N(C(C)C)c2c1cccc2.[B](F)(F)(F)[F-]
• Title of publication: Rare proximity enforced copper hydrogen interactions in copper(i)-chalcogenones
• Authors of publication: Mannarsamy, Maruthupandi; Prabusankar, Ganesan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5933 - 5938
• a: 33.0313 ± 0.0004 Å
• b: 13.34528 ± 0.00014 Å
• c: 22.2766 ± 0.0002 Å
• α: 90°
• β: 92.7456 ± 0.001°
• γ: 90°
• Cell volume: 9808.52 ± 0.18 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0612
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No