Crystallography Open Database

Information card for entry 1563647

Preview

Coordinates	1563647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N6
Calculated formula	C21 H18 N6
SMILES	c1(nc(nc(n1)Nc1ccccc1)Nc1ccccc1)Nc1ccccc1
Title of publication	Symmetry breaking-induced double-strand helices in H-bonded coassembly.
Authors of publication	Liang, Juncong; Liang, Junhui; Hao, Aiyou; Xing, Pengyao
Journal of publication	Nanoscale
Year of publication	2021
Journal volume	13
Journal issue	30
Pages of publication	12929 - 12937
a	11.7863 ± 0.0014 Å
b	24.768 ± 0.003 Å
c	28.259 ± 0.003 Å
α	112.963 ± 0.003°
β	96.27 ± 0.003°
γ	103.206 ± 0.003°
Cell volume	7211.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3552
Residual factor for significantly intense reflections	0.1506
Weighted residual factors for significantly intense reflections	0.3029
Weighted residual factors for all reflections included in the refinement	0.3853
Goodness-of-fit parameter for all reflections included in the refinement	1.329
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
268829 (current)	2021-09-06	cif/ Updating files of 1563646, 1563647 Original log message: Adding full bibliography for 1563646--1563647.cif.	1563647.cif
266628	2021-06-23	cif/ Adding structures of 1563646, 1563647 via cif-deposit CGI script.	1563647.cif