Crystallography Open Database

Information card for entry 1568279

Preview

Coordinates	1568279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H16 N6 O
Calculated formula	C36 H16 N6 O
SMILES	o1c2c(c3ccccc3cc2)c2c3ccccc3ccc12.N#Cc1nc2C(=C(C#N)C#N)c3ccccc3c2nc1C#N
Title of publication	Polarization-induced nanohelixes of organic cocrystals from asymmetric components with dopant-induced chirality inversion.
Authors of publication	Chen, Jinqiu; Yang, Canglei; Ma, Shuang; Liu, Zhiqi; Xiang, Wenxin; Zhang, Jing
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	8
Pages of publication	2091 - 2096
a	7.023 ± 0.01 Å
b	9.909 ± 0.014 Å
c	11.109 ± 0.014 Å
α	65.89 ± 0.06°
β	74.66 ± 0.05°
γ	73.28 ± 0.04°
Cell volume	666.2 ± 1.6 Å³
Cell temperature	296.83 K
Ambient diffraction temperature	296.83 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1123
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.1921
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281346 (current)	2023-03-04	cif/ Updating files of 1568278, 1568279 Original log message: Adding full bibliography for 1568278--1568279.cif.	1568279.cif
280401	2023-01-18	cif/ Adding structures of 1568278, 1568279 via cif-deposit CGI script.	1568279.cif