Information card for entry 7218395

Structure parameters

• Formula: C35 H32 Cl2 N3 O2 P
• Calculated formula: C35 H32 Cl2 N3 O2 P
• SMILES: Clc1c(C(=O)NP(=O)(N(Cc2ccccc2)Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)c(Cl)ccc1
• Title of publication: Database analysis of hydrogen bond patterns in phosphoric triamides completed with seven new compounds: a crystallographic and15N NMR study
• Authors of publication: Pourayoubi, Mehrdad; Toghraee, Maryam; Zhu, Jianfeng; Dušek, Michal; Bereciartua, Pablo J.; Eigner, Václav
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10870
• a: 11.3453 ± 0.0004 Å
• b: 12.3967 ± 0.0004 Å
• c: 25.1236 ± 0.0008 Å
• α: 94.263 ± 0.002°
• β: 98.121 ± 0.003°
• γ: 116.378 ± 0.003°
• Cell volume: 3096.2 ± 0.2 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No