Crystallography Open Database

Information card for entry 8100549

Preview

Coordinates	8100549.cif
External links	ChemSpider

Structure parameters

Common name	Betaine citric acid (1:1) adduct
Formula	C11 H19 N O9
Calculated formula	C11 H19 N O9
SMILES	O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])C[N+](C)(C)C
Title of publication	Crystal structure of trimethylglycine 2-hydroxy-1,2,3-propanetricarboxylic acid (1:1) adduct, C~6~O~7~H~8 ~·~ ~C~5~NO~2~H~11~
Authors of publication	Andrade, L.C.R.; Costa, M.M.R.; Paixão, J.A.; Santos, M.L.; Agostinho Moreira, J.; Chaves, M.R.; Almeida, A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2002
Journal volume	217
Journal issue	1
Pages of publication	77 - 78
a	7.175 ± 0.003 Å
b	10.065 ± 0.004 Å
c	11.099 ± 0.003 Å
α	103.85 ± 0.04°
β	97.5 ± 0.03°
γ	105.32 ± 0.04°
Cell volume	734.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100549.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100549.cif
103365	2014-03-03	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100549.cif
100680	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Added paper volumes.	8100549.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100549.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.	8100549.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/'	8100549.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100549.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.	8100549.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)	8100549.cif