Information card for entry 7246572

Structure parameters

• Formula: C18 H28 Cl N2 O2 P
• Calculated formula: C18 H28 Cl N2 O2 P
• SMILES: Clc1ccc(OP(=O)(NC2CCCCC2)NC2CCCCC2)cc1
• 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: 11.2653 ± 0.0002 Å
• b: 19.0533 ± 0.0004 Å
• c: 8.9226 ± 0.0002 Å
• α: 90°
• β: 99.3906 ± 0.0019°
• γ: 90°
• Cell volume: 1889.49 ± 0.07 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 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: 0.0326
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for significantly intense reflections: 2.14
• Goodness-of-fit parameter for all reflections included in the refinement: 2.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No