Information card for entry 7227948

Structure parameters

• Formula: C28 H30 N4 O4 P2
• Calculated formula: C28 H30 N4 O4 P2
• SMILES: C1N(CCN(C1)[P@@](=O)(Nc1ccccc1)Oc1ccccc1)[P@@](=O)(Oc1ccccc1)Nc1ccccc1
• 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: 9.422 ± 0.003 Å
• b: 10.045 ± 0.003 Å
• c: 14.165 ± 0.004 Å
• α: 90°
• β: 94.264 ± 0.005°
• γ: 90°
• Cell volume: 1336.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No