Crystallography Open Database

Information card for entry 7229480

Preview

Coordinates	7229480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H74 N4 O10 S4
Calculated formula	C68 H74 N4 O10 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	10.9957 ± 0.0008 Å
b	12.0694 ± 0.0011 Å
c	12.8047 ± 0.0007 Å
α	85.373 ± 0.006°
β	73.757 ± 0.005°
γ	75.131 ± 0.005°
Cell volume	1576.8 ± 0.2 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	0.0926
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7229480.html