Crystallography Open Database

Information card for entry 4131097

Preview

Coordinates	4131097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 N6 O2 S3 Zn
Calculated formula	C27 H30 N6 O2 S3 Zn
SMILES	[Zn]123([n]4c(SC3(Sc3[n]1ccn3C)Sc1[n]2ccn1C)n(cc4)C)Oc1ccc(cc1)C.Oc1ccc(cc1)C
Title of publication	Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc Carbatrane Compounds.
Authors of publication	Ruccolo, Serge; Sattler, Wesley; Rong, Yi; Parkin, Gerard
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	44
Pages of publication	14542 - 14545
a	9.989 ± 0.0019 Å
b	11.211 ± 0.002 Å
c	13.316 ± 0.003 Å
α	87.303 ± 0.003°
β	75.592 ± 0.003°
γ	77.986 ± 0.003°
Cell volume	1412.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
241385 (current)	2019-11-25	cif/ Adding structures of 4131097 via cif-deposit CGI script.	4131097.cif