Crystallography Open Database

Information card for entry 1508526

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Structure parameters

Formula	C3 H7 O5 P
Calculated formula	C3 H7 O5 P
SMILES	P(=O)(O)(O)CCC(=O)O
Title of publication	Investigating Hydrogen-Bonded Phosphonic Acids with Proton Ultrafast MAS NMR and DFT Calculations
Authors of publication	Blanchard, John W.; Groy, Thomas L.; Yarger, Jeffery L.; Holland, Gregory P.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2012
Journal volume	116
Journal issue	35
Pages of publication	18824
a	5.77 ± 0.0005 Å
b	5.3158 ± 0.0005 Å
c	20.0297 ± 0.0017 Å
α	90°
β	94.956 ± 0.001°
γ	90°
Cell volume	612.06 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508526.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508526.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508526.cif
72032	2013-01-21	cif/ Adding structures of 1508526 via cif-deposit CGI script.	1508526.cif