Crystallography Open Database

Information card for entry 4066702

Preview

Coordinates	4066702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H29 B O5 Ru
Calculated formula	C39 H29 B O5 Ru
SMILES	[Ru]1234(B5Oc6c(O5)cccc6)([c]5(O)[c]1([c]2([c]3([c]45c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)(C#[O])C#[O]
Title of publication	Synthesis of Ruthenium Boryl Analogues of the Shvo Metal-Ligand Bifunctional Catalyst.
Authors of publication	Koren-Selfridge, Liza; Query, Ian P.; Hanson, Joel A.; Isley, Nicholas A.; Guzei, Ilia A.; Clark, Timothy B.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	17
Pages of publication	3896 - 3900
a	10.2918 ± 0.0011 Å
b	17.2418 ± 0.0019 Å
c	35.581 ± 0.004 Å
α	90°
β	98.069 ± 0.002°
γ	90°
Cell volume	6251.3 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0657
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
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.	4066702.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066702.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066702.cif
33964	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066702 via cif-deposit CGI script.	4066702.cif