Information card for entry 7715506

Structure parameters

• Formula: C27 H34 B2 Br4 N2 S3
• Calculated formula: C27 H34 B2 Br4 N2 S3
• SMILES: B1(SC2=C(S1)N(C(=[S][B](Br)(Br)Br)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)Br
• Title of publication: Unusual nucleophilic reactivity of a dithiolene-based N-heterocyclic silane.
• Authors of publication: Tran, Phuong M.; Wang, Yuzhong; Lahm, Mitchell E.; Wei, Pingrong; Schaefer, 3rd, Henry F; Robinson, Gregory H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 6178 - 6183
• a: 18.3185 ± 0.0013 Å
• b: 9.6977 ± 0.0007 Å
• c: 18.5961 ± 0.0013 Å
• α: 90°
• β: 94.033 ± 0.003°
• γ: 90°
• Cell volume: 3295.4 ± 0.4 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No