Crystallography Open Database

Information card for entry 5000107

Preview

Coordinates	5000107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 N3 O6
Calculated formula	C7 H5 N3 O6
Title of publication	Molecular structure of 2,4,6-trinitrotoluene
Authors of publication	Carper, W. Robert; Davis, Larry P.; Extine, Michael W.
Journal of publication	The Journal of Physical Chemistry
Year of publication	1982
Journal volume	86
Journal issue	4
Pages of publication	459 - 462
a	14.991 ± 0.001 Å
b	6.077 ± 0.001 Å
c	20.017 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1823.55 Å³
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175375 (current)	2016-02-02	cif/5/00/01/ (antanas@kurmis) Updating bibliography for entry 5000107.	5000107.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	5000107.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000107.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.	5000107.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/'	5000107.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000107.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.	5000107.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)	5000107.cif