Information card for entry 7250613

Structure parameters

• Formula: C12 H28 N2 O4 P2 S2
• Calculated formula: C12 H28 N2 O4 P2 S2
• Title of publication: Competition among weak C–H⋯O/S/H interactions in the crystal structure of {(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide): experimental/computational studies
• Authors of publication: Khorramaki, Maliheh; Pourayoubi, Mehrdad; Darugar, Vahidreza; Vakili, Mohammad; Nečas, Marek; Akbari, Mahmood; Maaza, Malik
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 22671 - 22681
• a: 6.8399 ± 0.0004 Å
• b: 8.3288 ± 0.0006 Å
• c: 8.5473 ± 0.0005 Å
• α: 84.974 ± 0.005°
• β: 77.633 ± 0.005°
• γ: 87.946 ± 0.005°
• Cell volume: 473.72 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0378
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No