Crystallography Open Database

Information card for entry 4117497

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Structure parameters

Formula	C32 H24 Br2 O2
Calculated formula	C32 H24 Br2 O2
SMILES	[C@]1(C=C[C@](c2c1cccc2)(OC)c1ccc(c2ccccc12)Br)(OC)c1ccc(c2ccccc12)Br
Title of publication	Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-Extended Carbon Nanoring
Authors of publication	Akiko Yagi; Yasutomo Segawa; Kenichiro Itami
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2962 - 2965
a	7.5571 ± 0.0011 Å
b	12.8797 ± 0.0016 Å
c	14.111 ± 0.002 Å
α	68.14 ± 0.005°
β	83.629 ± 0.006°
γ	76.933 ± 0.006°
Cell volume	1241.2 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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