Crystallography Open Database

Information card for entry 7104939

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Structure parameters

Formula	C69 H55 N O3
Calculated formula	C69 H55 N O3
SMILES	C(c1c(c(cc(c1)c1c2ccccc2cc2ccccc12)C)OC)(c1c(c(cc(c1)c1c2ccccc2cc2ccccc12)C)OC)c1c(c(cc(c1)c1c2ccccc2cc2ccccc12)C)OC.CC#N
Title of publication	Inclusion of C60 into the hexagonal columnar space formed by intra- and intermolecular CH...pi interactions.
Authors of publication	Kobayashi, Junji; Domoto, Yuya; Kawashima, Takayuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal issue	41
Pages of publication	6186 - 6188
a	11.306 ± 0.006 Å
b	11.366 ± 0.006 Å
c	21.153 ± 0.01 Å
α	102.161 ± 0.005°
β	100.934 ± 0.006°
γ	102.838 ± 0.003°
Cell volume	2510 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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