Crystallography Open Database

Information card for entry 7207732

7207731 << 7207732 >> 7207733

Preview

Coordinates	7207732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 N14 O14
Calculated formula	C12 H20 N14 O14
SMILES	C12C3N([C@H]4[C@@H](N3N(=O)=O)N([C@H]([C@@H](N2N(=O)=O)N4N(=O)=O)N1N(=O)=O)N(=O)=O)N(=O)=O.O=CN(C)C.CN(C)C=O
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	7.7843 ± 0.0016 Å
b	12.857 ± 0.003 Å
c	13.002 ± 0.003 Å
α	113.73 ± 0.03°
β	106.34 ± 0.03°
γ	92.43 ± 0.03°
Cell volume	1125.1 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.062
Weighted residual factors for all reflections	0.1639
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
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.	7207732.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207732.cif
55908	2012-05-08	cif/ Adding structures of 7207732, 7207733, 7207734, 7207735 via cif-deposit CGI script.	7207732.cif