Crystallography Open Database

Information card for entry 4079244

Preview

Coordinates	4079244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 B Fe O4 Ru2
Calculated formula	C38 H41 B Fe O4 Ru2
SMILES	[Ru]12345678([Ru]9%10%11%12%13%14([Fe]%151([BH]19[C]3%15([C]4%101c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C2=O)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Synthesis and Characterization of Novel Ruthenaferracarboranes from Photoinsertion of Alkynes into a Ruthenaferraborane
Authors of publication	Geetharani, K.; Ramkumar, V.; Ghosh, Sundargopal
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	17
Pages of publication	6381
a	10.1477 ± 0.0009 Å
b	11.1863 ± 0.0009 Å
c	16.6034 ± 0.001 Å
α	93.754 ± 0.006°
β	95.108 ± 0.006°
γ	112.78 ± 0.008°
Cell volume	1720.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1214
Residual factor for significantly intense reflections	0.1045
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2715
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178681 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/92.	4079244.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079244.cif
72372	2013-01-21	cif/ Adding structures of 4079244, 4079245, 4079246, 4079247 via cif-deposit CGI script.	4079244.cif