Crystallography Open Database

Information card for entry 4119164

4119163 << 4119164 >> 4119165

Preview

Coordinates	4119164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Al Cl3 N
Calculated formula	C12 H12 Al Cl3 N
Title of publication	Mechanistic Studies into Amine-Mediated Electrophilic Arene Borylation and Its Application in MIDA Boronate Synthesis
Authors of publication	Viktor Bagutski; Alessandro Del Grosso; Josue Ayuso Carrillo; Ian A. Cade; Matthew D. Helm; James R. Lawson; Paul J. Singleton; Sophia A. Solomon; Tommaso Marcelli; Michael J. Ingleson
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	474 - 487
a	9.358 ± 0.002 Å
b	12.215 ± 0.003 Å
c	12.764 ± 0.003 Å
α	90°
β	107.11 ± 0.03°
γ	90°
Cell volume	1394.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1494
Residual factor for significantly intense reflections	0.1167
Weighted residual factors for significantly intense reflections	0.2823
Weighted residual factors for all reflections included in the refinement	0.3003
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	4119164.cif
103234	2014-02-27	cif/ Adding structures of 4119164 via cif-deposit CGI script.	4119164.cif