Crystallography Open Database

Information card for entry 1563646

Preview

Coordinates	1563646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H24 N6
Calculated formula	C33 H24 N6
SMILES	n1c(nc(nc1Nc1c2c(ccc1)cccc2)Nc1c2c(ccc1)cccc2)Nc1c2c(cccc2)ccc1
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	15.2765 ± 0.0007 Å
b	7.2467 ± 0.0003 Å
c	24.6245 ± 0.0012 Å
α	90°
β	91.077 ± 0.004°
γ	90°
Cell volume	2725.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
268829 (current)	2021-09-06	cif/ Updating files of 1563646, 1563647 Original log message: Adding full bibliography for 1563646--1563647.cif.	1563646.cif
266628	2021-06-23	cif/ Adding structures of 1563646, 1563647 via cif-deposit CGI script.	1563646.cif