Crystallography Open Database

Information card for entry 4505178

Preview

Coordinates	4505178.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(3,5-di-t-butyl-4-hydroxyphenyl)-1,2,4-triazole
Formula	C16 H23 N3 O
Calculated formula	C14 H21 N5 O
Title of publication	Hindered Hydrogen Bonding in 2,6-Di-tert-butylphenols with Para Aza-Heterocyclic Rings
Authors of publication	Delen, Zeynep; Xie, Chunping; Hill, Pamela J.; Choi, Jong; Lahti, Paul M.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1867
a	13.3482 ± 0.0003 Å
b	10.436 ± 0.0003 Å
c	11.372 ± 0.0003 Å
α	90°
β	93.652 ± 0.002°
γ	90°
Cell volume	1580.92 ± 0.07 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505178.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505178.cif
50199	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505177, 4505178, 4505179, 4505180, 4505181 via cif-deposit CGI script.	4505178.cif