Information card for entry 2021341

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-(Cyclohexane-1,4-diyl)bis(<i>O</i>,<i>O</i>'-diphenylphosphoramide)
• Formula: C30 H32 N2 O6 P2
• Calculated formula: C30 H32 N2 O6 P2
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)NC1CCC(NP(=O)(Oc2ccccc2)Oc2ccccc2)CC1
• Title of publication: A combined X-ray crystallography and theoretical study of N—H···O<i>X</i> (<i>X</i> is =P and —C) hydrogen bonds in two new structures with a (C—O)~2~(N)P(=<i>Y</i>) (<i>Y</i> is O and S) skeleton
• Authors of publication: Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Nečas, Marek; Bertolasi, Valerio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 10.2789 ± 0.0005 Å
• b: 10.8253 ± 0.0004 Å
• c: 15.02 ± 0.0006 Å
• α: 101.229 ± 0.004°
• β: 105.716 ± 0.004°
• γ: 109.782 ± 0.004°
• Cell volume: 1436.22 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes