Crystallography Open Database

Information card for entry 4120861

4120860 << 4120861 >> 4120862

Preview

Coordinates	4120861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H36 F2
Calculated formula	C54 H36 F2
SMILES	Fc1ccc(F)cc1.c12ccccc2c2ccc(cc2)c2c(c3ccc(c4ccccc4c4ccc(c5c(c6ccc1cc6)cccc5)cc4)cc3)cccc2
Title of publication	Tetrabenzo[8]circulene: Aromatic Saddles from Negatively Curved Graphene
Authors of publication	Youichi Sakamoto; Toshiyasu Suzuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14074 - 14077
a	13.5167 ± 0.0006 Å
b	13.788 ± 0.0006 Å
c	21.9025 ± 0.0013 Å
α	79.92 ± 0.005°
β	81.585 ± 0.005°
γ	69.61 ± 0.004°
Cell volume	3751 ± 0.3 Å³
Cell temperature	100.1 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 significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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