Crystallography Open Database

Information card for entry 8000495

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Structure parameters

Formula	C28 H16 F6 N2
Calculated formula	C28 H16 F6 N2
SMILES	c1cc(ccn1)c1ccc(cc1)/C=C(C#N)/c1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Tuning Organic Microcrystal Morphologies through Crystal Engineering Strategies toward Anisotropic Optical Waveguide.
Authors of publication	Ding, Zeyang; Shang, Hongxing; Geng, Yijia; Zhang, Shi-Tong; Huo, Zepeng; Yang, Zairan; Li, Bao; Xu, Weiqing; Jiang, Shimei
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	19
Pages of publication	4585 - 4592
a	14.799 ± 0.003 Å
b	9.962 ± 0.002 Å
c	15.092 ± 0.003 Å
α	90°
β	90.54 ± 0.03°
γ	90°
Cell volume	2224.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.068
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000495.cif
265763	2021-06-04	cif/ Updating files of 8000494, 8000495 Original log message: Adding full bibliography for 8000494--8000495.cif.	8000495.cif
265112	2021-05-12	cif/ Adding structures of 8000495 via cif-deposit CGI script.	8000495.cif