Crystallography Open Database

Information card for entry 4000019

Preview

Coordinates	4000019.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	m-nitroaniline
Chemical name	m-nitroaniline
Formula	C6 H6 N2 O2
Calculated formula	C6 H6 N2 O2
SMILES	Nc1cccc(c1)N(=O)=O
Title of publication	Hydrogen Bonding in Nitroanilines: Neutron Diffraction Study of m-Nitroaniline at 100 K
Authors of publication	Goeta, Andrés E.; Wilson, Chick C.; Autino, Juan C.; Ellena, Javier; Punte, Graciela
Journal of publication	Chemistry of Materials
Year of publication	2000
Journal volume	12
Journal issue	11
Pages of publication	3342 - 3346
a	18.905 ± 0.004 Å
b	6.484 ± 0.001 Å
c	5.016 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	614.9 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
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
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4000019.cif
178334	2016-03-19	cif/4/00/ (antanas@kurmis) Adding full bibliography and additional information from the original publication for entry 4000019.	4000019.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4000019.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4000019.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.	4000019.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000019.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.	4000019.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/'	4000019.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000019.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.	4000019.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)	4000019.cif