Information card for entry 1557453

Structure parameters

• Formula: C54 H72 Cl4 Ga N3 P
• Calculated formula: C54 H72 Cl4 Ga N3 P
• SMILES: [Ga](Cl)(Cl)([Cl-])Cl.P(C(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Isolation of singlet carbene derived 2-phospha-1,3-butadienes and their sequential one-electron oxidation to radical cations and dications
• Authors of publication: Sharma, Mahendra K.; Blomeyer, Sebastian; Glodde, Timo; Neumann, Beate; Stammler, Hans-Georg; Hinz, Alexander; van Gastel, Maurice; Ghadwal, Rajendra S.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1975 - 1984
• a: 11.5123 ± 0.0002 Å
• b: 12.8811 ± 0.0002 Å
• c: 37.2397 ± 0.0005 Å
• α: 90°
• β: 97.724 ± 0.001°
• γ: 90°
• Cell volume: 5472.21 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0642
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No