Crystallography Open Database

Information card for entry 2104840

Preview

Coordinates	2104840.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	2,5-dibromophenyl azide
Chemical name	2,5-dibromophenyl azide
Formula	C6 H3 Br2 N3
Calculated formula	C6 H3 Br2 N3
SMILES	Brc1c(cc(Br)cc1)N=N#N
Title of publication	Direct observation of arylnitrene formation in the photoreaction of arylazide crystals
Authors of publication	Takayama, Terufumi; Mitsumori, Takahiro; Kawano, Masaki; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Sugawara, Tadashi
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	6
Pages of publication	639 - 646
a	15.4939 ± 0.0001 Å
b	29.0284 ± 0.0002 Å
c	7.3042 ± 0.0001 Å
α	90°
β	100.024 ± 0.0003°
γ	90°
Cell volume	3235.01 ± 0.05 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 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	0.066
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	2104840.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.	2104840.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 {}'	2104840.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104840.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104840.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' ) &	2104840.cif
5909	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 2104831, 2104832, 2104833, 2104834, 2104835, 2104836, 2104837, 2104838, 2104839, 2104840 via cif-deposit CGI script.	2104840.cif