Crystallography Open Database

Information card for entry 4082080

4082079 << 4082080 >> 4082081

Preview

Coordinates	4082080.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brad23
Formula	C57 H54 Cl4 Fe N2 O2 P Rh S
Calculated formula	C57 H54 Cl4 Fe N2 O2 P Rh S
SMILES	[Rh]123([Fe]4567([cH]8[cH]5[cH]4[cH]7[cH]68)(C#[O])(/C2=N/c2ccc(Cl)cc2)/C3=N\c2ccc(Cl)cc2)([S]2c3c([P]1(c1ccccc1)c1ccccc1)cc(C(C)(C)C)cc3C(C)(C)c1cc(C(C)(C)C)ccc21)C#[O].ClCCl
Title of publication	Bridging Rhodium‒Iron Borataaminocarbyne Complexes Formed by Intramolecular Isonitrile‒Borane Coordination
Authors of publication	Cowie, Bradley E.; Emslie, David J. H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7297
a	12.5134 ± 0.0018 Å
b	13.682 ± 0.0019 Å
c	15.469 ± 0.002 Å
α	92.902 ± 0.002°
β	92.532 ± 0.003°
γ	96.036 ± 0.003°
Cell volume	2627.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
178709 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20.	4082080.cif
92156	2014-01-12	cif/ Adding structures of 4082077, 4082078, 4082079, 4082080, 4082081 via cif-deposit CGI script.	4082080.cif