Crystallography Open Database

Information card for entry 7244804

Preview

Coordinates	7244804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H28 N6 O8 S2
Calculated formula	C16 H28 N6 O8 S2
SMILES	S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.OC.OC.C(=[NH2+])(N)N.C(=[NH2+])(N)N
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	11.99 ± 0.0009 Å
b	26.883 ± 0.002 Å
c	7.3973 ± 0.0006 Å
α	90°
β	92.394 ± 0.007°
γ	90°
Cell volume	2382.3 ± 0.3 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0856
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7244804.cif