Crystallography Open Database

Information card for entry 1565527

Preview

Coordinates	1565527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H12 N4
Calculated formula	C26 H12 N4
SMILES	c1ccc2c3c1ccc1cccc(cc2)c31.C(#N)c1cc(C#N)c(C#N)cc1C#N
Title of publication	Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals
Authors of publication	Chen, Ye-Tao; Chen, Wenbin; He, Jiaxing; Zhang, Guohui; Wen, Xinyi; Ran, Shuping; Deng, Ziqi; Zhu, Sheng; Li, Hailin; Ni, Shaofei; Chen, Shunli; Dang, Li; Li, Ming-De
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	46
Pages of publication	25462 - 25469
a	7.0091 ± 0.0004 Å
b	9.4292 ± 0.0005 Å
c	13.9875 ± 0.0008 Å
α	90°
β	101.465 ± 0.006°
γ	90°
Cell volume	905.99 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
271107 (current)	2021-12-04	cif/ Adding structures of 1565527 via cif-deposit CGI script.	1565527.cif