Crystallography Open Database

Information card for entry 4128070

Preview

Coordinates	4128070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 Cl N O5
Calculated formula	C7 H12 Cl N O4.9999
Title of publication	Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric.
Authors of publication	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	4
Pages of publication	1781 - 1787
a	12.6094 ± 0.0006 Å
b	9.4862 ± 0.0005 Å
c	8.0894 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	967.62 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.1074
Weighted residual factors for significantly intense reflections	0.2924
Weighted residual factors for all reflections included in the refinement	0.2953
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
221201 (current)	2019-11-03	cif/ Adding structures of 4128070 via cif-deposit CGI script.	4128070.cif