Crystallography Open Database

Information card for entry 7220562

7220561 << 7220562 >> 7220563

Preview

Coordinates	7220562.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	epsilon glycine-d5
Formula	C2 D5 N O2
Calculated formula	C2 D5 N O2
SMILES	O=C([O-])C([N+]([2H])([2H])[2H])([2H])[2H]
Title of publication	How focussing on hydrogen bonding interactions in amino acids can miss the bigger picture: a high-pressure neutron powder diffraction study of ε-glycine
Authors of publication	Moggach, Stephen A.; Marshall, William G.; Rogers, David M.; Parsons, Simon
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	28
Pages of publication	5315
a	5.0092 ± 0.0006 Å
b	5.9924 ± 0.0006 Å
c	5.4976 ± 0.0005 Å
α	90°
β	115.298 ± 0.01°
γ	90°
Cell volume	149.2 ± 0.03 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Cell measurement pressure	0.547 ± 0.016 kPa
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Goodness-of-fit parameter for all reflections	1.106
Method of determination	powder diffraction
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220562.cif
143440	2015-07-10	cif/ Updating files of 7220561, 7220562 Original log message: Adding full bibliography for 7220561--7220562.cif.	7220562.cif
137454	2015-05-28	cif/ Adding structures of 7220561, 7220562 via cif-deposit CGI script.	7220562.cif