Crystallography Open Database

Information card for entry 1513684

Preview

Coordinates	1513684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H74 B2 Mg2 N6 O8
Calculated formula	C46 H68 B2 Mg2 N6 O8
SMILES	[Mg]12([O]([Mg]3([O]1CC)[N]1C(C)(C)COC=1[B](C1OCC([N]3=1)(C)C)(C1=NC(C)(C)CO1)c1ccccc1)CC)[N]1C(C)(C)COC=1[B](C1OCC([N]2=1)(C)C)(C1=NC(C)(C)CO1)c1ccccc1
Title of publication	Magnesium-catalyzed hydroboration of esters: evidence for a new zwitterionic mechanism
Authors of publication	Mukherjee, Debabrata; Ellern, Arkady; Sadow, Aaron D.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	959
a	10.4348 ± 0.0011 Å
b	19.441 ± 0.002 Å
c	14.262 ± 0.0015 Å
α	90°
β	99.963 ± 0.002°
γ	90°
Cell volume	2849.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0643
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513684.cif
105106	2014-03-11	cif/ Adding structures of 1513683, 1513684 via cif-deposit CGI script.	1513684.cif