Crystallography Open Database

Information card for entry 7052835

Preview

Coordinates	7052835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8.5 N8.5 O10.5
Calculated formula	C15 H8.5 N8.5 O10.5
Title of publication	Synthesis, limitations, and thermal properties of energetically-substituted, protonated imidazolium picrate and nitrate salts and further comparison with their methylated analogs
Authors of publication	Smiglak, Marcin; Hines, C. Corey; Reichert, W. Matthew; Vincek, Adam S.; Katritzky, Alan R.; Thrasher, Joseph S.; Sun, Luyi; McCrary, Parker D.; Beasley, Preston A.; Kelley, Steven P.; Rogers, Robin D.
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	3
Pages of publication	702
a	43.982 ± 0.011 Å
b	8.85 ± 0.002 Å
c	9.627 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3747.2 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052835.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052835.cif
37625	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7052835, 7052836, 7052837, 7052838, 7052839, 7052840, 7052841, 7052842 via cif-deposit CGI script.	7052835.cif