Crystallography Open Database

Information card for entry 1569022

Preview

Coordinates	1569022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 Br3 N O3
Calculated formula	C5 H8 Br3 N O3
SMILES	BrCC(CBr)(CON(=O)=O)CBr
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	7.0321 ± 0.0003 Å
b	11.3862 ± 0.0005 Å
c	7.2912 ± 0.0003 Å
α	90°
β	118.747 ± 0.002°
γ	90°
Cell volume	511.85 ± 0.04 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1569022.cif
282997	2023-05-05	cif/ Adding structures of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 via cif-deposit CGI script.	1569022.cif