Crystallography Open Database

Information card for entry 7114948

Preview

Coordinates	7114948.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NS2-ethanol complex
Formula	C36 H46 B Cl N6 O9 S2 Zn
Calculated formula	C36 H46 B Cl N6 O9 S2 Zn
SMILES	[Zn]12([n]3n([BH](N4C(N(C=C4)c4c(OC)cccc4)=[S]1)N1C(N(C=C1)c1c(OC)cccc1)=[S]2)c(C)cc3c1ccccc1)[OH]CC.OCC.OCC.[O-]Cl(=O)(=O)=O
Title of publication	The best structural model of ADH so far: a pyrazolylbis(thioimidazolyl)borate zinc ethanol complex
Authors of publication	Seebacher, Jan; Shu, Mouhai; Vahrenkamp, Heinrich
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	11
Pages of publication	1026
a	10.9624 ± 0.0013 Å
b	14.131 ± 0.0016 Å
c	14.834 ± 0.0017 Å
α	101.011 ± 0.002°
β	109.568 ± 0.002°
γ	94.234 ± 0.002°
Cell volume	2101.6 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1297
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
180263 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/49.	7114948.cif
118440	2014-06-30	cif/ Adding structures of 7114948 via cif-deposit CGI script.	7114948.cif