Crystallography Open Database

Information card for entry 1516680

Preview

Coordinates	1516680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 Cl I Mg N2 O5 Zn
Calculated formula	C34 H48 Cl I Mg N2 O5 Zn
SMILES	I[Zn]([O]1CCCC1)(c1c(cccc1)C#N)c1c(cccc1)C#[N][Mg](Cl)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Structural and reactivity insights in Mg‒Zn hybrid chemistry: Zn‒I exchange and Pd-catalysed cross-coupling applications of aromatic substrates
Authors of publication	Bluemke, Tobias D.; Clegg, William; García-Alvarez, Pablo; Kennedy, Alan R.; Koszinowski, Konrad; McCall, Matthew D.; Russo, Luca; Hevia, Eva
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	9
Pages of publication	3552
a	16.1212 ± 0.0008 Å
b	9.5045 ± 0.0006 Å
c	24.1563 ± 0.0014 Å
α	90°
β	98.132 ± 0.005°
γ	90°
Cell volume	3664.1 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0589
Goodness-of-fit parameter for all reflections included in the refinement	0.815
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1516680.cif
121572	2014-08-08	cif/ Updating files of 1516679, 1516680 Original log message: Adding full bibliography for 1516679--1516680.cif.	1516680.cif
117763	2014-06-17	cif/ Adding structures of 1516679, 1516680 via cif-deposit CGI script.	1516680.cif