Crystallography Open Database

Information card for entry 1565525

Preview

Coordinates	1565525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H10 N4
Calculated formula	C22 H10 N4
SMILES	C(=C(C#N)C#N)(C#N)C#N.c1cc2ccc3cccc4ccc(c1)c2c34
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	7.9798 ± 0.0001 Å
b	7.2523 ± 0.0001 Å
c	14.3587 ± 0.0002 Å
α	90°
β	92.458 ± 0.002°
γ	90°
Cell volume	830.201 ± 0.019 Å³
Cell temperature	299.98 ± 0.1 K
Ambient diffraction temperature	299.98 ± 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	0.0611
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
271105 (current)	2021-12-04	cif/ Adding structures of 1565525 via cif-deposit CGI script.	1565525.cif