Crystallography Open Database

Information card for entry 8105855

Preview

Coordinates	8105855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 N4 O6 S2
Calculated formula	C32 H34 N4 O6 S2
SMILES	S(Sc1c(cccc1)C(=O)[O-])c1c(cccc1)C(=O)[O-].n1(c([n+]2c(c1)cccc2)c1ncccc1)[C@@H]1CC[C@@H]([NH3+])CC1.O.O
Title of publication	Crystal structure of 2-(4-ammoniocyclohexyl)-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium 2-[(2-carboxylatophenyl)disulfanyl]benzoate dihydrate, [C18H22N4][C14H8O4S2] ⋅ 2H2O
Authors of publication	Tan, Sang Loon; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	797 - 799
a	9.7616 ± 0.0001 Å
b	16.7411 ± 0.0002 Å
c	18.6843 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3053.39 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0292
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278120 (current)	2022-09-23	cif/ Adding structures of 8105855 via cif-deposit CGI script.	8105855.cif