Crystallography Open Database

Information card for entry 4026673

Preview

Coordinates	4026673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22
Calculated formula	C26 H22
SMILES	c1(/C=C/C=C\c2c(/C=C\C=C\c3ccccc3)cccc2)ccccc1
Title of publication	Synthesis, Photochemistry, and Photophysics of Butadiene Derivatives: Influence of the Methyl Group on the Molecular Structure and Photoinduced Behavior
Authors of publication	Irena Škorić; Ilijana Kikaš; Margit Kovács; Lajos Fodor; Željko Marinić; Krešimir Molčanov; Biserka Kojić-Prodić; Ottó Horváth
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8641 - 8657
a	11.1555 ± 0.0004 Å
b	12.8987 ± 0.0004 Å
c	15.0353 ± 0.0006 Å
α	108.133 ± 0.003°
β	98.064 ± 0.003°
γ	97.899 ± 0.003°
Cell volume	1997.62 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.2033
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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