Crystallography Open Database

Information card for entry 7244808

Preview

Coordinates	7244808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H64 N6 O10 S2
Calculated formula	C38 H64 N6 O10 S2
SMILES	S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.O=C(O[C@H]1[C@@H](CC[C@@H](C)C1)C(C)C)C.O=C(O[C@H]1[C@@H](CC[C@@H](C)C1)C(C)C)C.NC(=[NH2+])N.NC(=[NH2+])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	12.4527 ± 0.0002 Å
b	13.4693 ± 0.0003 Å
c	26.9148 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4514.4 ± 0.15 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7244808.cif
274566	2022-04-19	cif/ Adding structures of 7244800, 7244801, 7244802, 7244803, 7244804, 7244805, 7244806, 7244807, 7244808 via cif-deposit CGI script.	7244808.cif