Crystallography Open Database

Information card for entry 1565121

Preview

Coordinates	1565121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl N6 S
Calculated formula	C16 H13 Cl N6 S
SMILES	[Cl-].s1nc2c(Nc3ncccc3)ccc(Nc3[nH+]cccc3)c2n1
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	8.1317 ± 0.0016 Å
b	8.2472 ± 0.0019 Å
c	13.369 ± 0.003 Å
α	81.667 ± 0.009°
β	80.676 ± 0.008°
γ	65.115 ± 0.007°
Cell volume	799.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0496
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
270296 (current)	2021-11-04	cif/ Adding structures of 1565121 via cif-deposit CGI script.	1565121.cif