Crystallography Open Database

Information card for entry 8102151

Preview

Coordinates	8102151.cif

Structure parameters

Chemical name	N,N'-(1,6-hexamethylene)-bis-benzoylthiourea
Formula	C22 H26 N4 O2 S2
Calculated formula	C22 H26 N4 O2 S2
Title of publication	Crystal structure of N,N'-(1,6-hexamethylene)bis(benzoylthiourea), C~22~H~26~N~4~O~2~S~2~
Authors of publication	Dong, Wen-Kui; Yang, Xiao-Qing; Xu, Li; Wang, Li; Liu, Gai-Lan; Feng, Jian-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2007
Journal volume	222
Journal issue	3
Pages of publication	279 - 280
a	4.912 ± 0.002 Å
b	10.048 ± 0.002 Å
c	11.302 ± 0.003 Å
α	96.251 ± 0.003°
β	98.113 ± 0.003°
γ	90.118 ± 0.002°
Cell volume	548.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.0941
Weighted residual factors for significantly intense reflections	0.2045
Weighted residual factors for all reflections included in the refinement	0.2283
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102151.cif
108388	2014-03-31	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102151.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102151.cif
12890	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102151 via cif-deposit CGI script.	8102151.cif