Crystallography Open Database

Information card for entry 1548270

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Structure parameters

Formula	C30 H18
Calculated formula	C30 H18
SMILES	c1(ccccc1)C#Cc1c2c(cccc2)c(C#Cc2ccccc2)c2c1cccc2
Title of publication	Positioning and joining of organic single-crystalline wires
Authors of publication	Yuchen Wu; Jiangang Feng; Xiangyu Jiang; Zhen Zhang; Xuedong Wang; Bin Su; Lei Jiang
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	6737
a	22.535 ± 0.014 Å
b	5.356 ± 0.003 Å
c	16.749 ± 0.011 Å
α	90°
β	98.687 ± 0.009°
γ	90°
Cell volume	1998 ± 2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0748
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548270.cif
203703	2017-11-28	cif/ Adding structures of 1548270 via cif-deposit CGI script.	1548270.cif