Crystallography Open Database

Information card for entry 7061627

Preview

Coordinates	7061627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 Cl0.29 O24
Calculated formula	C32 Cl0.29 O24
Title of publication	Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4, ReO4) exhibit switchable phase transition, dielectric and second-harmonic-generation properties
Authors of publication	You, Xiuli; Rao, Wenjun; Han, Keke; Wang, Lingyu; Zhang, Mengxia; Wei, Zhenhong
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	30
Pages of publication	14404 - 14409
a	6.3959 ± 0.001 Å
b	6.3959 ± 0.001 Å
c	6.3959 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	261.64 ± 0.07 Å³
Cell temperature	438 ± 2 K
Ambient diffraction temperature	438 ± 2 K
Number of distinct elements	3
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.4057
Residual factor for significantly intense reflections	0.2769
Weighted residual factors for significantly intense reflections	0.5924
Weighted residual factors for all reflections included in the refinement	0.6276
Goodness-of-fit parameter for all reflections included in the refinement	2.523
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
277133 (current)	2022-08-06	cif/ Updating files of 7061626, 7061627, 7061628, 7061629 Original log message: Adding full bibliography for 7061626--7061629.cif.	7061627.cif
276421	2022-06-30	cif/ Adding structures of 7061626, 7061627, 7061628, 7061629 via cif-deposit CGI script.	7061627.cif