Information card for entry 2105327

Structure parameters

• Formula: C28 H30 N2 O6 P2
• Calculated formula: C28 H30 N2 O6 P2
• SMILES: c1(ccccc1)OP(=O)(NCCCCNP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccccc1
• Title of publication: Structural and electronic aspects of hydrogen bonding in two polymorphs of butylene-<i>N</i>,<i>N</i>'-bis(<i>O</i>,<i>O</i>'-diarylphosphoramidate)
• Authors of publication: Gholivand, Khodayar; Valmoozi, Ali A. Ebrahimi; Mahzouni, Hamid R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 55 - 61
• a: 9.6437 ± 0.0009 Å
• b: 14.3801 ± 0.0013 Å
• c: 10.3503 ± 0.0009 Å
• α: 90°
• β: 113.659 ± 0.002°
• γ: 90°
• Cell volume: 1314.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1205
• 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: Yes