Crystallography Open Database

Information card for entry 2104844

Preview

Coordinates	2104844.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Dibenzylammonium 3-azidebenzoate
Chemical name	Dibenzylammonium 3-azidebenzoate
Formula	C21 H20 N4 O2
Calculated formula	C21 H20 N4 O2
SMILES	[O-]C(=O)c1cc(ccc1)N=N#N.[NH2+](Cc1ccccc1)Cc1ccccc1
Title of publication	Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid–base complex formation
Authors of publication	Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	6
Pages of publication	647 - 661
a	10.854 ± 0.002 Å
b	8.6662 ± 0.0017 Å
c	21.081 ± 0.004 Å
α	90°
β	104.51 ± 0.03°
γ	90°
Cell volume	1919.7 ± 0.7 Å³
Cell temperature	78 ± 2 K
Ambient diffraction temperature	82 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2104844.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104844.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	2104844.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104844.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104844.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2104844.cif
5910	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 2104841, 2104842, 2104843, 2104844, 2104845, 2104846, 2104847, 2104848, 2104849, 2104850 via cif-deposit CGI script.	2104844.cif