Information card for entry 7246570

Structure parameters

• Formula: C17 H15 N2 O3 P
• Calculated formula: C17 H15 N2 O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1ncccc1
• Title of publication: Competing and directing interactions in new phosphoramide/thiophosphoramide structures: energy considerations and evidence for CH⋯HC contacts and aliphatic–aromatic stacking
• Authors of publication: Hosseinpoor, Saeed; Pourayoubi, Mehrdad; Abrishami, Mozhgan; Sobati, Marjan; Karimi Ahmadabad, Fatemeh; Sabbaghi, Fahimeh; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Kaur, Manpreet
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 2557 - 2569
• a: 9.0129 ± 0.0007 Å
• b: 10.0163 ± 0.0007 Å
• c: 10.472 ± 0.0007 Å
• α: 64.525 ± 0.007°
• β: 76.954 ± 0.006°
• γ: 66.104 ± 0.007°
• Cell volume: 778.78 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1159
• 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