Information card for entry 7130826

Structure parameters

• Common name: RomanTA41b
• Formula: C33 H46 N3 O2 P
• Calculated formula: C33 H46 N3 O2 P
• SMILES: P12Oc3c(cc(cc3N2CCN(c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)/C=C/C#N)C(C)(C)C)C(C)(C)C
• Title of publication: Intramolecular C−N Bond Activation by Geometrically Constrained PIII-Centre
• Authors of publication: Bawari, Deependra; Volodarsky , Solomon; Ginzburg, Yael; Jaiswal, Kuldeep; Joshi, Pooja; Dobrovetsky, Roman
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 36.162 ± 0.005 Å
• b: 5.9937 ± 0.0008 Å
• c: 29.921 ± 0.004 Å
• α: 90°
• β: 100.186 ± 0.004°
• γ: 90°
• Cell volume: 6383 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1482
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No