Crystallography Open Database

Information card for entry 4128411

Preview

Coordinates	4128411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 F9 N6 O7
Calculated formula	C12 H17 F9 N6 O7
Title of publication	Supercooling Behavior and Dipole-Glass-like Relaxation in a Three-Dimensional Water Framework.
Authors of publication	Huang, Rui-Kang; Wang, Sha-Sha; Liu, De-Xuan; Li, Xin; Song, Jian-Ming; Xia, Yuan-Hua; Zhou, Dong-Dong; Huang, Jin; Zhang, Wei-Xiong; Chen, Xiao-Ming
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	14
Pages of publication	5645 - 5649
a	12.283 ± 0.003 Å
b	7.782 ± 0.0016 Å
c	20.867 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1994.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P c n b
Hall space group symbol	-P 2b 2ac
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.6525 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221531 (current)	2019-11-03	cif/ Adding structures of 4128411 via cif-deposit CGI script.	4128411.cif