Crystallography Open Database

Information card for entry 7229483

Preview

Coordinates	7229483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N2 O6 S2
Calculated formula	C34 H34 N2 O6 S2
SMILES	S(=O)(=O)(Nc1c2C(=O)c3c(C(=O)c2ccc1)c(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)ccc3)c1ccc(cc1)C(C)(C)C
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	11.6922 ± 0.0002 Å
b	20.8466 ± 0.0004 Å
c	13.0536 ± 0.0002 Å
α	90°
β	101.529 ± 0.0007°
γ	90°
Cell volume	3117.53 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7229483.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.	7229483.cif