Crystallography Open Database

Information card for entry 1549035

Preview

Coordinates	1549035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 N3 O10 P
Calculated formula	C3 H6 N3 O10 P
SMILES	P(=O)(CON(=O)=O)(CON(=O)=O)CON(=O)=O
Title of publication	Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters.
Authors of publication	Manner, Virginia W.; Cawkwell, Marc J.; Kober, Edward M.; Myers, Thomas W.; Brown, Geoff W.; Tian, Hongzhao; Snyder, Christopher J.; Perriot, Romain; Preston, Daniel N.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3649 - 3663
a	12.37 ± 0.003 Å
b	8.1257 ± 0.0014 Å
c	9.943 ± 0.0018 Å
α	90°
β	97.638 ± 0.006°
γ	90°
Cell volume	990.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0944
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	0.871
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
228815 (current)	2019-11-17	cif/ Updating files of 1549035, 1549036 Original log message: Adding full bibliography for 1549035--1549036.cif.	1549035.cif
206875	2018-03-10	cif/ Adding structures of 1549035, 1549036 via cif-deposit CGI script.	1549035.cif