Crystallography Open Database

Information card for entry 4119161

4119160 << 4119161 >> 4119162

Preview

Coordinates	4119161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Al B Cl4 N O2
Calculated formula	C14 H15 Al B Cl4 N O2
SMILES	[Al](Cl)(Cl)(Cl)[Cl-].B1(Oc2c(cccc2)O1)c1ccc(cc1)[NH+](C)C
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	6.9213 ± 0.0004 Å
b	7.6026 ± 0.0004 Å
c	17.3776 ± 0.001 Å
α	85.607 ± 0.005°
β	87.046 ± 0.005°
γ	80.595 ± 0.005°
Cell volume	898.76 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	4119161.cif
103231	2014-02-27	cif/ Adding structures of 4119161 via cif-deposit CGI script.	4119161.cif