Crystallography Open Database

Information card for entry 7244806

Preview

Coordinates	7244806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 N7 O8 S2
Calculated formula	C22 H35 N7 O8 S2
SMILES	S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.c1(c(cccc1C)C)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O
Title of publication	Hybrid interaction network of guanidinium-biphenyldisulfonic acid for the structure determination of liquid molecules
Authors of publication	Qin, Shu-Qin; Gan, Qian-Ying; Xu, Wei; Jiang, Ren-Wang
Journal of publication	CrystEngComm
Year of publication	2022
a	8.3016 ± 0.0002 Å
b	11.7965 ± 0.0003 Å
c	30.4956 ± 0.0006 Å
α	90°
β	95.177 ± 0.002°
γ	90°
Cell volume	2974.25 ± 0.12 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274566 (current)	2022-04-19	cif/ Adding structures of 7244800, 7244801, 7244802, 7244803, 7244804, 7244805, 7244806, 7244807, 7244808 via cif-deposit CGI script.	7244806.cif