Crystallography Open Database

Information card for entry 8106486

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Coordinates	8106486.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-methyl-2,4-dinitro-5-iodoimidzole
Chemical name	1-methyl-2,4-dinitro-5-iodoimidzole
Formula	C4 H3 I N4 O4
Calculated formula	C4 H3 I N4 O4
SMILES	Ic1n(C)c(nc1N(=O)=O)N(=O)=O
Title of publication	The crystal structure of 1-methyl-2,4-dinitro-5-iodoimidazole, C4H3IN4O4
Authors of publication	Lizhen, Chen; Pengbao, Lian; Jianlong, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	2
Pages of publication	213 - 214
a	9.9513 ± 0.0006 Å
b	11.3365 ± 0.0004 Å
c	14.3295 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1616.55 ± 0.18 Å³
Cell temperature	105.3 K
Ambient diffraction temperature	105.3 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280381 (current)	2023-01-17	cif/ Adding structures of 8106486 via cif-deposit CGI script.	8106486.cif