Crystallography Open Database

Information card for entry 4024920

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Structure parameters

Formula	C18 H13 Br
Calculated formula	C18 H13 Br
SMILES	Brc1ccc(c(c1)c1ccccc1)c1ccccc1
Title of publication	The Crossed [2+2] Cycloaddition of 1-Phenylcyclopropene and 1-Bromo-2-phenylcyclopropene
Authors of publication	Gon-Ann Lee; Wen-Chieh Wang; Shih-Fen Jiang; Chih-Yi Chang; Ru-Ting Tsai
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	7994 - 7997
a	7.273 ± 0.0002 Å
b	9.704 ± 0.0003 Å
c	10.507 ± 0.0004 Å
α	84.253 ± 0.002°
β	79.546 ± 0.002°
γ	77.971 ± 0.002°
Cell volume	711.73 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.099
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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