Crystallography Open Database

Information card for entry 1514442

Preview

Coordinates	1514442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H61.5 Mg N4
Calculated formula	C42.5 H61.5 Mg N4
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	14.0179 ± 0.0004 Å
b	13.5976 ± 0.0003 Å
c	21.7756 ± 0.0006 Å
α	90°
β	96.842 ± 0.003°
γ	90°
Cell volume	4121.08 ± 0.19 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514442.cif
110138	2014-04-18	cif/ Adding structures of 1514436, 1514437, 1514438, 1514439, 1514440, 1514441, 1514442 via cif-deposit CGI script.	1514442.cif