Crystallography Open Database

Information card for entry 7228825

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Structure parameters

Formula	C3 H9 O4 P
Calculated formula	C3 H9 O4 P
SMILES	P(=O)(OC(C)C)(O)O
Title of publication	Intriguing Structural Chemistry of Neutral and Anionic Layered Monoalkylphosphates: Single-Source Precursors for High-Yield Ceramic Phosphates
Authors of publication	Bhat, Gulzar A.; Kalita, Alok Ch; Murugavel, Ramaswamy
Journal of publication	CrystEngComm
Year of publication	2017
a	14.6655 ± 0.0002 Å
b	14.6655 ± 0.0002 Å
c	5.8852 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1265.77 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	7228825.cif
199448	2017-08-02	cif/ Adding structures of 7228822, 7228823, 7228824, 7228825, 7228826, 7228827 via cif-deposit CGI script.	7228825.cif