Crystallography Open Database

Information card for entry 7105984

Preview

Coordinates	7105984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H41 N
Calculated formula	C56 H41 N
SMILES	n1(c2ccc(C34c5ccccc5c5c3c(c3c4cccc3)ccc5)cc2c2c1ccc(C13c4ccccc4c4c1c(c1c3cccc1)ccc4)c2)CCCCCC
Title of publication	Fluoradenes via palladium-catalyzed intramolecular arylation
Authors of publication	Lingling Rong; Qiancai Liu; Yingbo Shi; Jie Tang
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	2155
a	13.3928 ± 0.0005 Å
b	15.7368 ± 0.0005 Å
c	19.3999 ± 0.0007 Å
α	90°
β	107.349 ± 0.001°
γ	90°
Cell volume	3902.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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