Crystallography Open Database

Information card for entry 4506302

Preview

Coordinates	4506302.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HMX - 2-pyrrolidone
Chemical name	1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 2-pyrrolidone
Formula	C8 H15 N9 O9
Calculated formula	C8 H15 N9 O9
Title of publication	Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX)
Authors of publication	Landenberger, Kira B.; Matzger, Adam J.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3603
a	15.8469 ± 0.0006 Å
b	15.8469 ± 0.0006 Å
c	10.5371 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	2291.6 ± 0.2 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	4
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179599 (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 4/50/63.	4506302.cif
113358	2014-05-11	cif/ Updating files of 4506298, 4506299, 4506300, 4506301, 4506302, 4506303, 4506304 Original log message: Adding full bibliography for 4506298--4506304.cif.	4506302.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506302.cif
62227	2012-07-07	cif/ Adding structures of 4506298, 4506299, 4506300, 4506301, 4506302, 4506303, 4506304 via cif-deposit CGI script.	4506302.cif