Information card for entry 7711014

Structure parameters

• Formula: C59 H65 K N2 O2 P2
• Calculated formula: C59 H65 K N2 O2 P2
• SMILES: [K]12[O](P3[N]1(P(OC3c1ccccc1)N2c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(C)(C)C
• Title of publication: Concerted addition of aldehydes to the singlet biradical [P(μ-NTer)]2
• Authors of publication: Rosenboom, Jan; Villinger, Alexander; Schulz, Axel; Bresien, Jonas
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 16.7499 ± 0.0016 Å
• b: 17.111 ± 0.0017 Å
• c: 17.9527 ± 0.0017 Å
• α: 90°
• β: 94.172 ± 0.002°
• γ: 90°
• Cell volume: 5131.7 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No