Crystallography Open Database

Information card for entry 4119183

4119182 << 4119183 >> 4119184

Preview

Coordinates	4119183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 B F20 Mg N3 O
Calculated formula	C40 H36 B F20 Mg N3 O
SMILES	[Mg]12([O]3CCCC3)([N](C)(C)CC[N]1(C)CC[N]2(C)C)CC=C.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
Title of publication	Cationic, Neutral, and Anionic Allyl Magnesium Compounds: Unprecedented Ligand Conformations and Reactivity Toward Unsaturated Hydrocarbons
Authors of publication	Crispin Lichtenberg; Thomas P. Spaniol; Ilja Peckermann; Timothy P. Hanusa; Jun Okuda
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	811 - 821
a	8.4208 ± 0.0011 Å
b	16.265 ± 0.002 Å
c	30.417 ± 0.004 Å
α	90°
β	90.652 ± 0.003°
γ	90°
Cell volume	4165.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1027
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178962 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119183.cif
103253	2014-02-27	cif/ Adding structures of 4119183 via cif-deposit CGI script.	4119183.cif