Crystallography Open Database

Information card for entry 1565120

Preview

Coordinates	1565120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H3.5 N2 O1.5 S0.25
Calculated formula	C4 H3.5 N2 O1.5 S0.25
Title of publication	Fascinating Supramolecular Assembly through Noncovalent Interactions Involving Anions in Organic Ionic Crystals
Authors of publication	Hu, Chen; Wang, Meiyi; Han, Xiao; Fan, Jingyi; Wei, Donghui; Ding, Jie; Ma, Zhiwei; Xiao, Guanjun; Zou, Bo; Hou, Hongwei
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	40
Pages of publication	22346 - 22353
a	8.3523 ± 0.0002 Å
b	8.8031 ± 0.0002 Å
c	13.6886 ± 0.0004 Å
α	77.895 ± 0.002°
β	76.682 ± 0.002°
γ	68.795 ± 0.002°
Cell volume	904.19 ± 0.04 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 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	0.0641
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270295 (current)	2021-11-04	cif/ Adding structures of 1565120 via cif-deposit CGI script.	1565120.cif