Crystallography Open Database

Information card for entry 7224706

Preview

Coordinates	7224706.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-Diazabicyclo(2.2.2)octane bis(thiourea)
Chemical name	1,2-Diazabicyclo(2.2.2)octane bis(thiourea)
Formula	C8 H20 N6 S2
Calculated formula	C8 H20 N6 S2
Title of publication	Bistable N-HN hydrogen bonds for reversibly modulating the dynamic motion in an organic co-crystal.
Authors of publication	Ji, Chengmin; Li, Shenhui; Deng, Feng; Liu, Sijie; Asghar, Muhammad Adnan; Sun, Zhihua; Hong, Maochun; Luo, Junhua
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	10868 - 10872
a	19.106 ± 0.007 Å
b	15.504 ± 0.007 Å
c	18.03 ± 0.03 Å
α	90°
β	95.648 ± 0.015°
γ	90°
Cell volume	5315 ± 9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1099
Residual factor for significantly intense reflections	0.0972
Weighted residual factors for significantly intense reflections	0.2683
Weighted residual factors for all reflections included in the refinement	0.2933
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
182799 (current)	2016-05-06	cif/ Updating files of 7224706, 7224707 Original log message: Adding full bibliography for 7224706--7224707.cif.	7224706.cif
179711	2016-03-25	cif/ Adding structures of 7224706, 7224707 via cif-deposit CGI script.	7224706.cif