Crystallography Open Database

Information card for entry 7115621

Preview

Coordinates	7115621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H74 O4
Calculated formula	C92 H74 O4
SMILES	c1cc2c(c(c3cccc4c(c(c(c2c34)c1)c1ccc(Oc2c(cc(cc2C)C)C)c2ccccc12)c1ccc(Oc2c(cc(cc2C)C)C)c2ccccc12)c1ccc(Oc2c(cc(cc2C)C)C)c2c1cccc2)c1ccc(Oc2c(cc(cc2C)C)C)c2ccccc12
Title of publication	A kinetically protected pyrene: molecular design, bright blue emission in the crystalline state and aromaticity relocation in its dicationic species
Authors of publication	Akinobu Matsumoto; Mitsuharu Suzuki; Daiki Kuzuhara; Junpei Yuasa; Tsuyoshi Kawai; Naoki Aratani
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	10956
a	42.2144 ± 0.0008 Å
b	8.82075 ± 0.00016 Å
c	23.4233 ± 0.0005 Å
α	90°
β	117.273 ± 0.0007°
γ	90°
Cell volume	7752.3 ± 0.3 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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