Crystallography Open Database

Information card for entry 1514438

Preview

Coordinates	1514438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H53 Mg N3 O2
Calculated formula	C40 H53 Mg N3 O2
SMILES	[Mg]1(Oc2ccccc2[N]#C)([O]2CCCC2)[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases
Authors of publication	Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	4
Pages of publication	1895
a	32.394 ± 0.006 Å
b	32.394 ± 0.006 Å
c	11.017 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	10012 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
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.	1514438.cif
110138	2014-04-18	cif/ Adding structures of 1514436, 1514437, 1514438, 1514439, 1514440, 1514441, 1514442 via cif-deposit CGI script.	1514438.cif