Information card for entry 7227949

Structure parameters

• Formula: C28 H30 N4 O4 P2
• Calculated formula: C28 H30 N4 O4 P2
• SMILES: [P@](=O)(Oc1ccccc1)(Nc1ccccc1)N1CCN([P@](=O)(Oc2ccccc2)Nc2ccccc2)CC1
• Title of publication: Polymorphism, Pseudo-polymorphism, and Conformerism in the Crystal Structure of Piperazine-N,N’-bis(N,O-diphenyl phosphoramidate)
• Authors of publication: Gholivand, Khodayar; Hosseini, Mahdieh; Ebrahimi valmoozi, Ali Asghar; Farshadfar, Kaveh
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.9321 ± 0.0004 Å
• b: 19.0714 ± 0.0006 Å
• c: 21.9285 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5408.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No