Crystallography Open Database

Information card for entry 4134235

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Coordinates	4134235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Br
Calculated formula	C29 H22 Br
SMILES	Brc1c(c2c3c4c(c5c3c(ccc5)c3ccccc23)cccc4)cccc1.CCCCCC
Title of publication	Catalytic Enantioselective Synthesis of Axially Chiral Polycyclic Aromatic Hydrocarbons (PAHs) via Regioselective C-C Bond Activation of Biphenylenes.
Authors of publication	Takano, Hideaki; Shiozawa, Natsumi; Imai, Yoshitane; Kanyiva, Kyalo Stephen; Shibata, Takanori
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	9.8221 ± 0.0004 Å
b	9.8415 ± 0.0004 Å
c	11.7712 ± 0.0004 Å
α	78.958 ± 0.006°
β	87.087 ± 0.006°
γ	69.349 ± 0.005°
Cell volume	1044.86 ± 0.08 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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