Crystallography Open Database

Information card for entry 4503869

Preview

Coordinates	4503869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 Br N3 O6
Calculated formula	C6 H2 Br N3 O6
Title of publication	Polymorphs of Picryl Bromide
Authors of publication	Parrish, Damon A.; Deschamps, Jeffrey R.; Gilardi, Richard D.; Butcher, Raymond J.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	57
a	14.861 ± 0.0007 Å
b	14.861 ± 0.0007 Å
c	44.007 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	8416.8 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	0.887
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
179573 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38.	4503869.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4503869.cif
41965	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503869 via cif-deposit CGI script.	4503869.cif