Crystallography Open Database

Information card for entry 1569027

Preview

Coordinates	1569027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 Cl2 N2 O6
Calculated formula	C5 H8 Cl2 N2 O6
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	14.7924 ± 0.0015 Å
b	6.6138 ± 0.0006 Å
c	12.57 ± 0.002 Å
α	90°
β	121.68 ± 0.004°
γ	90°
Cell volume	1046.5 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1569027.cif
282997	2023-05-05	cif/ Adding structures of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 via cif-deposit CGI script.	1569027.cif