Crystallography Open Database

Information card for entry 7227949

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Structure parameters

Formula	C28 H30 N4 O4 P2
Calculated formula	C28 H30 N4 O4 P2
SMILES	[P@](=O)(Oc1ccccc1)(Nc1ccccc1)N1CCN([P@](=O)(Oc2ccccc2)Nc2ccccc2)CC1
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	12.9321 ± 0.0004 Å
b	19.0714 ± 0.0006 Å
c	21.9285 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5408.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	7227949.cif
194631	2017-03-31	cif/ Adding structures of 7227947, 7227948, 7227949 via cif-deposit CGI script.	7227949.cif