Crystallography Open Database

Information card for entry 7229489

Preview

Coordinates	7229489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H93 Cl3 N4 O10 S4
Calculated formula	C77 H93 Cl3 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	14.1225 ± 0.0003 Å
b	17.0279 ± 0.0003 Å
c	17.493 ± 0.0003 Å
α	81.2059 ± 0.0011°
β	69.2791 ± 0.0011°
γ	72.4461 ± 0.001°
Cell volume	3746.3 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1338
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	0.825
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228934 (current)	2019-11-17	cif/ Updating files of 7229477, 7229478, 7229479, 7229480, 7229481, 7229482, 7229483, 7229484, 7229485, 7229486, 7229487, 7229488, 7229489 Original log message: Adding full bibliography for 7229477--7229489.cif.	7229489.cif
202532	2017-11-03	cif/ Adding structures of 7229477, 7229478, 7229479, 7229480, 7229481, 7229482, 7229483, 7229484, 7229485, 7229486, 7229487, 7229488, 7229489 via cif-deposit CGI script.	7229489.cif