Crystallography Open Database

Information card for entry 4029382

Preview

Coordinates	4029382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 O
Calculated formula	C34 H26 O
SMILES	O=C(c1c2ccccc2c2cc(c3ccccc3c2c1c1cc(ccc1)C)C)c1cccc(c1)C
Title of publication	Synthesis of Chrysene Derivatives via Copper-Catalyzed One-Pot Dimerization of 2-Alkynyl-1-acetylbenzenes.
Authors of publication	Guo, Biao; Zheng, Liyao; Yang, Lichen; Hua, Ruimao
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	10
Pages of publication	4352 - 4357
a	9.14 ± 0.004 Å
b	11.564 ± 0.005 Å
c	11.837 ± 0.003 Å
α	81.82 ± 0.03°
β	89.37 ± 0.02°
γ	73.3 ± 0.03°
Cell volume	1185.6 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1297
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	1.438
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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