Crystallography Open Database

Information card for entry 7212531

Preview

Coordinates	7212531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 D7 N O2
Calculated formula	C3 D7 N O2
SMILES	O=C([O-])[C@@]([N+]([2H])([2H])[2H])(C([2H])([2H])[2H])[2H]
Title of publication	The effect of pressure on the crystal structure of l-alanine
Authors of publication	Funnell, Nicholas P.; Dawson, Alice; Francis, Duncan; Lennie, Alistair R.; Marshall, William G.; Moggach, Stephen A.; Warren, John E.; Parsons, Simon
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	2573
a	5.485 ± 0.0005 Å
b	11.7729 ± 0.001 Å
c	5.5875 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	360.81 ± 0.06 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Cell measurement pressure	4.31 ± 0.02 kPa
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
Goodness-of-fit parameter for all reflections	1.104
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180456 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25.	7212531.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7212531.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.	7212531.cif
93079	2014-01-12	cif/ Adding structures of 7212524, 7212525, 7212526, 7212527, 7212528, 7212529, 7212530, 7212531, 7212532, 7212533, 7212534, 7212535, 7212536, 7212537 via cif-deposit CGI script.	7212531.cif