Crystallography Open Database

Information card for entry 3500033

Preview

Coordinates	3500033.cif
Structure factors	3500033.hkl

Structure parameters

Common name	Benzene, 1,4-diisocyanato-
Chemical name	1,4-Diisocyanatobenzene
Formula	C8 H4 N2 O2
Calculated formula	C8 H4 N2 O2
Title of publication	1,4-Diisocyanatobenzene
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	3.6601 ± 0.0002 Å
b	6.0299 ± 0.0003 Å
c	8.3765 ± 0.0004 Å
α	103.24 ± 0.003°
β	102.529 ± 0.003°
γ	95.29 ± 0.003°
Cell volume	173.701 ± 0.016 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
245330 (current)	2019-12-18	cif/ hkl/ Updating files of 3500033 Original log message: Added Title	3500033.cif 3500033.hkl
181860	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500033.cif 3500033.hkl
177184	2016-03-03	cif/ hkl/ Adding structures of 3500033 via cif-deposit CGI script.	3500033.cif 3500033.hkl