Information card for entry 2105475

Structure parameters

• Formula: C28 H32 N4 O3 P2
• Calculated formula: C28 H32 N4 O3 P2
• SMILES: c1(ccc(cc1)C)NP(=O)(Nc1ccc(cc1)C)OP(=O)(Nc1ccc(cc1)C)Nc1ccc(cc1)C
• Title of publication: Hirshfeld surface analysis of new phosphoramidates
• Authors of publication: Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 260 - 270
• a: 13.4363 ± 0.0009 Å
• b: 20.3532 ± 0.0013 Å
• c: 9.8851 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2703.3 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No