Crystallography Open Database

Information card for entry 2104280

Preview

Coordinates	2104280.cif
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	m-carboxyphenyl ammonium monohydrogenphosphite
Formula	C7 H10 N O5 P
Calculated formula	C7 H10 N O5 P
SMILES	P(=O)([O-])O.[NH3+]c1cc(C(=O)O)ccc1
Title of publication	Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of <i>meta</i>-carboxyphenylammonium phosphite
Authors of publication	Bendeif, El-Eulmi; Lecomte, Claude; Dahaoui, Slimane
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	1
Pages of publication	59 - 67
a	13.0119 ± 0.0014 Å
b	11.5643 ± 0.0013 Å
c	6.6123 ± 0.0007 Å
α	90°
β	104.433 ± 0.009°
γ	90°
Cell volume	963.57 ± 0.19 Å³
Cell temperature	255 ± 2 K
Ambient diffraction temperature	255 ± 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	0.0552
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2104280.cif
201972	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2104280.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104280.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104280.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104280.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104280.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2104280.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2104280.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2104280.cif
678	2009-04-24	Depositing CIFs from the following journal issues: Acta-Cryst-B-2009_01/ Acta-Cryst-C-2009_01-03/ Acta-Cryst-E-2009_01-03/	2104280.cif