Crystallography Open Database

Information card for entry 7228551

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Structure parameters

Formula	C20 H8 F3 I3 N2
Calculated formula	C20 H8 F3 I3 N2
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.n1ccc(cc1)C#CC#Cc1ccncc1
Title of publication	Halogen bond cocrystal polymorphs of the 1,4–di(4’–pyridyl)–1,3–diacetylene
Authors of publication	Zhang, Pan; Bolla, Geetha; Qiu, Gege; Shu, Zhibin; Yan, Qingqing; Li, Qingyuan; Ding, Shang; Ni, Zhenjie; Zhu, Weigang; dong, huanli; Zhen, Yonggang; Hu, Wenping
Journal of publication	CrystEngComm
Year of publication	2017
a	6.6699 ± 0.0005 Å
b	34.308 ± 0.003 Å
c	9.1378 ± 0.001 Å
α	90°
β	102.639 ± 0.005°
γ	90°
Cell volume	2040.3 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.0351
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228551.cif
198151	2017-06-27	cif/ Adding structures of 7228551, 7228552 via cif-deposit CGI script.	7228551.cif