Crystallography Open Database

Information card for entry 1516679

Preview

Coordinates	1516679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H98 Mg O13 Zn2
Calculated formula	C70 H98 Mg O13 Zn2
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	12.1808 ± 0.0003 Å
b	12.1808 ± 0.0003 Å
c	44.474 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6598.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1729
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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.	1516679.cif
121572	2014-08-08	cif/ Updating files of 1516679, 1516680 Original log message: Adding full bibliography for 1516679--1516680.cif.	1516679.cif
117763	2014-06-17	cif/ Adding structures of 1516679, 1516680 via cif-deposit CGI script.	1516679.cif