Crystallography Open Database

Information card for entry 7050081

Preview

Coordinates	7050081.cif

Structure parameters

Formula	C3 H7 N O2
Calculated formula	C3 H7 N O2
Title of publication	Neutron diffraction investigations of L- and D-alanine at different temperatures: The search for structural evidence for parity violation
Authors of publication	C. Wilson; Minakshi Ghosh; L. Johnson; Dean Myles; Wenging Wang.
Journal of publication	New J.Chem.(Nouv.J.Chim.)
Year of publication	2005
a	6.036 ± 0.003 Å
b	12.342 ± 0.005 Å
c	5.788 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	431.18 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	4
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	0.0784
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.78
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7050081.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	7050081.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050081.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.	7050081.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050081.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050081.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050081.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050081.cif