Crystallography Open Database

Information card for entry 4512178

Preview

Coordinates	4512178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N4 O12
Calculated formula	C4 H6 N4 O12
Title of publication	Crystal Structure, Packing Analysis, and Structural-Sensitivity Correlations of Erythritol Tetranitrate
Authors of publication	Manner, Virginia W.; Tappan, Bryce C.; Scott, Brian L.; Preston, Daniel N.; Brown, Geoffrey W.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	6154
a	15.893 ± 0.006 Å
b	5.1595 ± 0.0019 Å
c	14.731 ± 0.005 Å
α	90°
β	116.161 ± 0.003°
γ	90°
Cell volume	1084.2 ± 0.7 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
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	0.0426
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512178.cif
126859	2014-11-11	cif/ Updating files of 4512178 Original log message: Adding full bibliography for 4512178.cif.	4512178.cif
125676	2014-10-22	cif/ Adding structures of 4512178 via cif-deposit CGI script.	4512178.cif