Crystallography Open Database

Information card for entry 2020902

2020901 << 2020902 >> 2020903

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Structure parameters

Chemical name	Bis{2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]pyridin-1-ium} dichloridogold(I) chloride monohydrate
Formula	C26 H26 Au Cl3 N6 O3 S2
Calculated formula	C26 H26 Au Cl3 N6 O3 S2
SMILES	s1c(Nc2[nH+]cccc2)nc2cc(OC)ccc12.s1c(Nc2[nH+]cccc2)nc2cc(OC)ccc12.[Au](Cl)[Cl-].O.[Cl-]
Title of publication	Copper(II)- and gold(III)-mediated cyclization of a thiourea to a substituted 2-aminobenzothiazole
Authors of publication	Schroeder, Zachary W.; Hiscock, L. K.; Dawe, Louise Nicole
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	11
Pages of publication	905 - 910
a	10.0052 ± 0.0001 Å
b	12.594 ± 0.0002 Å
c	12.9412 ± 0.0001 Å
α	111.867 ± 0.001°
β	97.271 ± 0.001°
γ	99.755 ± 0.001°
Cell volume	1459.04 ± 0.03 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0185
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.0408
Goodness-of-fit parameter for all reflections included in the refinement	1.209
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205305 (current)	2018-01-17	cif/ hkl/ Adding structures of 2020900, 2020901, 2020902 via cif-deposit CGI script.	2020902.cif 2020902.hkl