Crystallography Open Database

Information card for entry 7229481

Preview

Coordinates	7229481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H76 N4 O12 S4
Calculated formula	C68 H72 N4 O12 S4
Title of publication	Selective MeCN/EtCN sorption and preferential inclusion of substituted benzenes in a cage structure with arylsulfonamide-armed anthraquinones
Authors of publication	Takeda, Takashi; Noro, Shin-ichiro; Nakamura, Takayoshi; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	1
Pages of publication	17
a	10.9459 ± 0.0002 Å
b	12.1089 ± 0.0002 Å
c	12.9588 ± 0.0003 Å
α	84.1094 ± 0.0013°
β	72.953 ± 0.0013°
γ	74.0952 ± 0.0013°
Cell volume	1578.8 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1685
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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