Crystallography Open Database

Information card for entry 1514738

Preview

Coordinates	1514738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H77 N2 Na O3 Zn
Calculated formula	C47 H77 N2 Na O3 Zn
SMILES	[Zn](c1n(c([Na]([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)[n+](c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Alkali-metal-mediated zincation (AMMZn) meets N-heterocyclic carbene (NHC) chemistry: Zn‒H exchange reactions and structural authentication of a dinuclear Au(i) complex with a NHC anion
Authors of publication	Armstrong, David R.; Baillie, Sharon E.; Blair, Victoria L.; Chabloz, Nicolas G.; Diez, Josefina; Garcia-Alvarez, Joaquin; Kennedy, Alan R.; Robertson, Stuart D.; Hevia, Eva
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4259
a	11.948 ± 0.0006 Å
b	15.878 ± 0.0008 Å
c	24.9404 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4731.5 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.0928
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514738.cif
110240	2014-04-18	cif/ Adding structures of 1514738, 1514739, 1514740, 1514741, 1514742 via cif-deposit CGI script.	1514738.cif