Crystallography Open Database

Information card for entry 4110998

Preview

Coordinates	4110998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H43 B N2 Ru2
Calculated formula	C28 H43 B N2 Ru2
SMILES	[B]12(N(C)c3c(N1C)cccc3)[Ru]1345678([c]9([c]1([c]3([c]4([c]59C)C)C)C)C)[H][Ru]134528([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)([H]6)[H]7
Title of publication	Ruthenium-Catalyzed Regiospecific Borylation of Methyl C-H Bonds
Authors of publication	Jaclyn M. Murphy; Joshua D. Lawrence; Kazumori Kawamura; Christopher Incarvito; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13684 - 13685
a	14.895 ± 0.003 Å
b	14.726 ± 0.003 Å
c	12.133 ± 0.002 Å
α	90°
β	97.26 ± 0.03°
γ	90°
Cell volume	2640 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178880 (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 4/11/09.	4110998.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110998.cif
60521	2012-06-15	cif/ Adding structures of 4110998 via cif-deposit CGI script.	4110998.cif