Crystallography Open Database

Information card for entry 1565526

Preview

Coordinates	1565526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H14 N4
Calculated formula	C28 H14 N4
SMILES	c12cccc3c1c1c(cccc1cc2)cc3.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#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	7.1725 ± 0.0003 Å
b	10.0841 ± 0.0004 Å
c	14.7504 ± 0.0005 Å
α	90°
β	102.395 ± 0.004°
γ	90°
Cell volume	1042 ± 0.07 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.3333
Weighted residual factors for all reflections included in the refinement	0.3622
Goodness-of-fit parameter for all reflections included in the refinement	1.542
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
271106 (current)	2021-12-04	cif/ Adding structures of 1565526 via cif-deposit CGI script.	1565526.cif