Crystallography Open Database

Information card for entry 4079245

Preview

Coordinates	4079245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 B2 Fe2 O6 Ru2
Calculated formula	C35 H39 B2 Fe2 O6 Ru2
SMILES	[B]1234[C]56([C]78([BH]9%10[Fe]%11%12157(C#[O])(C#[O])C(=O)[Ru]157%13%144%12([c]4([c]1([c]5([c]7([c]%134C)C)C)C)C)C(=O)[Fe]29%11%14(C#[O])(C#[O])[Ru]1245368%10[c]3([c]5([c]4([c]2([c]13C)C)C)C)C)c1ccccc1)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	10.0672 ± 0.0003 Å
b	17.0051 ± 0.0004 Å
c	20.5756 ± 0.0005 Å
α	90°
β	97.353 ± 0.001°
γ	90°
Cell volume	3493.45 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4079245.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079245.cif
72372	2013-01-21	cif/ Adding structures of 4079244, 4079245, 4079246, 4079247 via cif-deposit CGI script.	4079245.cif