Crystallography Open Database

Information card for entry 7241667

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Structure parameters

Chemical name	1,3,5-Triethynylbenzene
Formula	C12 H6
Calculated formula	C12 H6
SMILES	c1(cc(cc(c1)C#C)C#C)C#C
Title of publication	Toward the synthesis, fluorination and application of N–graphyne
Authors of publication	Abdi, Gisya; Filip, Anna; Krajewski, Michał; Kazimierczuk, Krzysztof; Strawski, Marcin; Szarek, Paweł; Hamankiewicz, Bartosz; Mazej, Zoran; Cichowicz, Grzegorz; Leszczyński, Piotr J.; Fijałkowski, Karol J.; Szczurek, Andrzej
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	66
Pages of publication	40019 - 40029
a	19.0132 ± 0.001 Å
b	3.943 ± 0.0002 Å
c	23.6198 ± 0.0012 Å
α	90°
β	108.101 ± 0.002°
γ	90°
Cell volume	1683.12 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241667.cif
259582	2020-12-06	cif/ Adding structures of 7241667 via cif-deposit CGI script.	7241667.cif