Crystallography Open Database

Information card for entry 2005559

2005558 << 2005559 >> 2005560

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Coordinates	2005559.cif
Original IUCr paper	HTML

Structure parameters

Formula	C74 H72 S8
Calculated formula	C74 H72 S8
SMILES	Cc1cc(Sc2c(Sc3cc(C)cc(c3)C)c(Sc3cc(C)cc(c3)C)c(c3c2c(Sc2cc(C)cc(c2)C)c(c(c3Sc2cc(C)cc(c2)C)Sc2cc(C)cc(c2)C)Sc2cc(C)cc(c2)C)Sc2cc(C)cc(c2)C)cc(c1)C
Title of publication	Octakis(3,5-dimethylphenylthio)naphthalene
Authors of publication	Downing, G. A.; MacNicol, D. D.; Mallinson, P. R.; Milligan, P. K.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	11
Pages of publication	2887 - 2889
a	13.907 ± 0.001 Å
b	14.476 ± 0.001 Å
c	17.174 ± 0.001 Å
α	80.993 ± 0.005°
β	87.729 ± 0.004°
γ	74.382 ± 0.005°
Cell volume	3288.7 ± 0.4 Å³
Cell temperature	298 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	0.042
Weighted residual factors for significantly intense reflections	0.063
Goodness-of-fit parameter for significantly intense reflections	0.67
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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