Information card for entry 4345034

Structure parameters

• Formula: C76 H64 Br Cu N2 S
• Calculated formula: C76 H64 Br Cu N2 S
• SMILES: Br[Cu][S]=C1N(c2c(cc(cc2C(c2ccccc2)c2ccccc2)C)C(c2ccccc2)c2ccccc2)C=CN1c1c(C(c2ccccc2)c2ccccc2)cc(cc1C(c1ccccc1)c1ccccc1)C.c1cccc(c1)C
• Title of publication: Unique Approach to Copper(I) Silylene Chalcogenone Complexes.
• Authors of publication: Parvin, Nasrina; Pal, Shiv; Khan, Shabana; Das, Shubhajit; Pati, Swapan K.; Roesky, Herbert W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1706 - 1712
• a: 20.9505 ± 0.0009 Å
• b: 12.6441 ± 0.0006 Å
• c: 24.9325 ± 0.001 Å
• α: 90°
• β: 99.889 ± 0.003°
• γ: 90°
• Cell volume: 6506.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.3083
• Weighted residual factors for all reflections included in the refinement: 0.3216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No