Crystallography Open Database

Information card for entry 7207734

7207733 << 7207734 >> 7207735

Preview

Coordinates	7207734.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4,6,8,10,12-hexanitrohexaazaisowurtzitane:
Formula	C13.33 H15.67 N16 O18.67
Calculated formula	C13.3333 H15.6667 N16 O18.6667
Title of publication	Crystal engineering of energetic materials: Co-crystals of CL-20
Authors of publication	Millar, David I. A.; Maynard-Casely, Helen E.; Allan, David R.; Cumming, Adam S.; Lennie, Alistair R.; Mackay, Alexandra J.; Oswald, Iain D. H.; Tang, Chiu C.; Pulham, Colin R.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	10
Pages of publication	3742
a	15.7503 ± 0.0009 Å
b	20.5096 ± 0.0013 Å
c	23.2073 ± 0.0013 Å
α	90°
β	90.092 ± 0.002°
γ	90°
Cell volume	7496.7 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for all reflections	0.1336
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	0.9669
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180408 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/77.	7207734.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207734.cif
55908	2012-05-08	cif/ Adding structures of 7207732, 7207733, 7207734, 7207735 via cif-deposit CGI script.	7207734.cif