Crystallography Open Database

Information card for entry 4119160

4119159 << 4119160 >> 4119161

Preview

Coordinates	4119160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H58 Al2 Cl6 N2 O4
Calculated formula	C24 H58 Al2 Cl6 N2 O4
SMILES	C([NH+](CC)CC)C.Cl[Al]12([O](C(C(C)(C)[OH]2)(C)C)[Al]2([O]1C(C(C)(C)[OH]2)(C)C)(Cl)Cl)Cl.[Cl-].C(C)[NH+](CC)CC.[Cl-]
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	11.8521 ± 0.0004 Å
b	11.4984 ± 0.0004 Å
c	13.7899 ± 0.0005 Å
α	90°
β	104.612 ± 0.004°
γ	90°
Cell volume	1818.51 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0495
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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.	4119160.cif
103230	2014-02-27	cif/ Adding structures of 4119160 via cif-deposit CGI script.	4119160.cif