Crystallography Open Database

Information card for entry 7227948

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Structure parameters

Formula	C28 H30 N4 O4 P2
Calculated formula	C28 H30 N4 O4 P2
SMILES	C1N(CCN(C1)[P@@](=O)(Nc1ccccc1)Oc1ccccc1)[P@@](=O)(Oc1ccccc1)Nc1ccccc1
Title of publication	Polymorphism, Pseudo-polymorphism, and Conformerism in the Crystal Structure of Piperazine-N,N’-bis(N,O-diphenyl phosphoramidate)
Authors of publication	Gholivand, Khodayar; Hosseini, Mahdieh; Ebrahimi valmoozi, Ali Asghar; Farshadfar, Kaveh
Journal of publication	CrystEngComm
Year of publication	2017
a	9.422 ± 0.003 Å
b	10.045 ± 0.003 Å
c	14.165 ± 0.004 Å
α	90°
β	94.264 ± 0.005°
γ	90°
Cell volume	1336.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227948.cif
194631	2017-03-31	cif/ Adding structures of 7227947, 7227948, 7227949 via cif-deposit CGI script.	7227948.cif