Crystallography Open Database

Information card for entry 4109461

Preview

Coordinates	4109461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H60 B4 Br4 N4 O17
Calculated formula	C56 H60 B4 Br4 N4 O17
Title of publication	A Simple and Modular Strategy for Small Molecule Synthesis: Iterative Suzuki-Miyaura Coupling of B-Protected Haloboronic Acid Building Blocks
Authors of publication	Eric P. Gillis; Martin D. Burke
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6716 - 6717
a	10.823 ± 0.003 Å
b	13.265 ± 0.004 Å
c	23.208 ± 0.006 Å
α	105.6 ± 0.005°
β	100.232 ± 0.005°
γ	91.152 ± 0.005°
Cell volume	3150 ± 1.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.201
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109461.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109461.cif
58235	2012-05-25	cif/ Adding structures of 4109461 via cif-deposit CGI script.	4109461.cif