Information card for entry 7126047

Structure parameters

• Formula: C57 H76 As N3
• Calculated formula: C57 H76 As N3
• SMILES: [As](C(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1)=C1N(C(CC21CCCCC2)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Isolation of singlet carbene derived 2-arsa-1,3-butadiene radical cations and dications.
• Authors of publication: Sharma, Mahendra K.; Blomeyer, Sebastian; Neumann, Beate; Stammler, Hans-Georg; Hinz, Alexander; van Gastel, Maurice; Ghadwal, Rajendra S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 24
• Pages of publication: 3575 - 3578
• a: 18.8381 ± 0.0006 Å
• b: 11.9051 ± 0.0004 Å
• c: 22.8999 ± 0.0007 Å
• α: 90°
• β: 101.668 ± 0.003°
• γ: 90°
• Cell volume: 5029.6 ± 0.3 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 4
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No