Information card for entry 7060435

Structure parameters

• Formula: C44 H52 B Cu F4 N8 Se4
• Calculated formula: C44 H52 B Cu F4 N8 Se4
• SMILES: [Se]1=C2N(c3ccccc3N2C(C)C)CCN2C(=[Se][Cu]31[Se]=C1N(c4c(N1C(C)C)cccc4)CCN1C(N(c4c1cccc4)C(C)C)=[Se]3)N(C(C)C)c1c2cccc1.[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: 33.4425 ± 0.0004 Å
• b: 13.3162 ± 0.0002 Å
• c: 22.4856 ± 0.0003 Å
• α: 90°
• β: 91.9405 ± 0.0011°
• γ: 90°
• Cell volume: 10007.7 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0539
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No