Crystallography Open Database

Information card for entry 4109447

Preview

Coordinates	4109447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 B N7 P Ru
Calculated formula	C23 H33 B N7 P Ru
SMILES	[Ru]12([P](C)(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(c1ccccc1)C#[N]C(C)(C)C
Title of publication	Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene
Authors of publication	Nicholas A. Foley; Marty Lail; John P. Lee; T. Brent Gunnoe; Thomas R. Cundari; Jeffrey L. Petersen
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6765 - 6781
a	9.8198 ± 0.0009 Å
b	13.232 ± 0.0012 Å
c	11.0184 ± 0.001 Å
α	90°
β	116.414 ± 0.001°
γ	90°
Cell volume	1282.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109447.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109447.cif
58221	2012-05-25	cif/ Adding structures of 4109447 via cif-deposit CGI script.	4109447.cif