Information card for entry 2105440

Structure parameters

• Formula: C21 H32 Cl2 N3 O2 P
• Calculated formula: C21 H32 Cl2 N3 O2 P
• SMILES: P(=O)(N(C)C1CCCCC1)(N(C1CCCCC1)C)NC(=O)c1c(Cl)cccc1Cl
• Title of publication: Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database
• Authors of publication: Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 184 - 194
• a: 10.1526 ± 0.0004 Å
• b: 12.902 ± 0.0006 Å
• c: 18.5334 ± 0.0009 Å
• α: 90°
• β: 92.724 ± 0.004°
• γ: 90°
• Cell volume: 2424.93 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No