Crystallography Open Database

Information card for entry 2239402

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Structure parameters

Chemical name	Methylphosphonic acid
Formula	C H5 O3 P
Calculated formula	C H5 O3 P
SMILES	P(=O)(O)(O)C
Title of publication	Methylphosphonic acid, CH~3~PO(OH)~2~
Authors of publication	Reuter, Hans; Reichelt, Martin
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	o353
a	15.1015 ± 0.0008 Å
b	5.7704 ± 0.0003 Å
c	9.9549 ± 0.0006 Å
α	90°
β	108.262 ± 0.002°
γ	90°
Cell volume	823.79 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0322
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181894 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94.	2239402.cif 2239402.hkl
181313	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94.	2239402.cif 2239402.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2239402.cif 2239402.hkl
110685	2014-04-19	cif/ hkl/ Adding structures of 2239402 via cif-deposit CGI script.	2239402.cif 2239402.hkl