Crystallography Open Database

Information card for entry 1569020

Preview

Coordinates	1569020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 I N3 O9
Calculated formula	C5 H7.5 I N3 O9
SMILES	ICC(CON(=O)=O)(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	6.737 ± 0.0004 Å
b	12.6197 ± 0.0007 Å
c	27.5521 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2342.4 ± 0.2 Å³
Cell temperature	305 K
Ambient diffraction temperature	305 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1569020.cif
284900	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.	1569020.cif
282997	2023-05-05	cif/ Adding structures of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 via cif-deposit CGI script.	1569020.cif