Crystallography Open Database

Information card for entry 4066886

Preview

Coordinates	4066886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24.67 B0.67
Calculated formula	C22 H24.6667 B0.666667
SMILES	c1(cc(c(c(c1)C)c1ccc(cc1)B(c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C)C)C
Title of publication	Reactivity of Aryldimesitylboranes under Suzuki−Miyaura Coupling Conditions
Authors of publication	Wang, Nan; Hudson, Zachary M.; Wang, Suning
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	18
Pages of publication	4007
a	12.395 ± 0.002 Å
b	14.662 ± 0.002 Å
c	15.449 ± 0.003 Å
α	83.122 ± 0.004°
β	81.769 ± 0.003°
γ	86.749 ± 0.004°
Cell volume	2756.5 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178560 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/68.	4066886.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066886.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066886.cif
34013	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066886, 4066887, 4066888 via cif-deposit CGI script.	4066886.cif