Crystallography Open Database

Information card for entry 7250613

Preview

Coordinates	7250613.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
300304 (current)	2025-07-03	cif/ Adding structures of 7250613 via cif-deposit CGI script.	7250613.cif