Crystallography Open Database

Information card for entry 1569026

Preview

Coordinates	1569026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 I2 N2 O6
Calculated formula	C5 H8 I2 N2 O6
SMILES	ICC(CI)(CON(=O)=O)CON(=O)=O
Title of publication	Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity.
Authors of publication	Lease, Nicholas; Spielvogel, Kyle D.; Davis, Jack V.; Tisdale, Jeremy T.; Klamborowski, Lisa M.; Cawkwell, M. J.; Manner, Virginia W.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	25
Pages of publication	7044 - 7056
a	13.1616 ± 0.0008 Å
b	13.0126 ± 0.0008 Å
c	6.7544 ± 0.0004 Å
α	90°
β	98.802 ± 0.005°
γ	90°
Cell volume	1143.18 ± 0.12 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
284900 (current)	2023-07-05	cif/ Updating files of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 Original log message: Adding full bibliography for 1569019--1569028.cif.	1569026.cif
282997	2023-05-05	cif/ Adding structures of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 via cif-deposit CGI script.	1569026.cif