Crystallography Open Database

Information card for entry 4111071

Preview

Coordinates	4111071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 N4 O12
Calculated formula	C5 H8 N4 O12
Title of publication	Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal
Authors of publication	Elizabeth A. Zhurova; Adam I. Stash; Vladimir G. Tsirelson; Vladimir V. Zhurov; Ekaterina V. Bartashevich; Vladimir A. Potemkin; A. Alan Pinkerton
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14728 - 14734
a	9.2759 ± 0.0008 Å
b	9.2759 ± 0.0008 Å
c	6.6127 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	568.97 ± 0.08 Å³
Cell temperature	100 ± 1 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for significantly intense reflections	0.0104
Weighted residual factors for all reflections included in the refinement	0.0125
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
192343 (current)	2017-02-20	cif/4/11/10/ (antanas@kurmis) Marking atoms 'DUM0', 'DUM1', 'DUM2', 'DUM3', 'DUM4' and 'DUM5' as dummy atoms in entry 4111071.	4111071.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111071.cif
120213	2014-07-14	cif/4/11/ (antanas@echidna.ibt.lt) Adding 'atom_site_type_symbol' tag to COD entry 4111071.	4111071.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111071.cif
60595	2012-06-15	cif/ Adding structures of 4111071 via cif-deposit CGI script.	4111071.cif