Crystallography Open Database

Information card for entry 7241971

7241970 << 7241971 >> 7241972

Preview

Coordinates	7241971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H37 N9 O6 S2
Calculated formula	C26 H19 N9 O6 S2
SMILES	S(=O)(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1.NC(=[NH2+])N.NC(=[NH2+])N.Nc1ccccc1.Nc1ccccc1.Nc1ccccc1
Title of publication	Dynamic structural reconstruction of (guanidinium+)2(benzene-1,4-disulfonate2−) host crystal by guest adsorption
Authors of publication	Abe, Haruka; Kobayashi, Takahiro; Hoshino, Norihisa; Takeda, Takashi; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	5
Pages of publication	1149 - 1157
a	7.5488 ± 0.0002 Å
b	18.0321 ± 0.0006 Å
c	11.5759 ± 0.0004 Å
α	90°
β	91.052 ± 0.006°
γ	90°
Cell volume	1575.45 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
262565 (current)	2021-03-05	cif/ Updating files of 7241968, 7241969, 7241970, 7241971, 7241972, 7241973, 7241974, 7241975 Original log message: Adding full bibliography for 7241968--7241975.cif.	7241971.cif
260132	2020-12-24	cif/ Adding structures of 7241968, 7241969, 7241970, 7241971, 7241972, 7241973, 7241974, 7241975 via cif-deposit CGI script.	7241971.cif