Information card for entry 7715505

Structure parameters

• Formula: C67 H86 B2 I6 N4 S3 Si
• Calculated formula: C67 H86 B2 I6 N4 S3 Si
• SMILES: I[B](I)(I)[S]=C1N(C2S[Si](I)(SC=2N1c1c(cccc1C(C)C)C(C)C)N(/C=C/N(B(I)I)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 20.95 ± 0.019 Å
• b: 12.762 ± 0.011 Å
• c: 28.79 ± 0.02 Å
• α: 90°
• β: 101.17 ± 0.03°
• γ: 90°
• Cell volume: 7552 ± 11 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 7
• 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: 0.1552
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No