Crystallography Open Database

Information card for entry 4082078

4082077 << 4082078 >> 4082079

Preview

Coordinates	4082078.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brad19
Formula	C98 H102 B Fe N O2 P Rh S
Calculated formula	C91 H94 B Fe N O2 P Rh S
SMILES	[Rh]12345[Fe]6789(C#[O])([cH]%10[cH]6[cH]9[cH]7[cH]8%10)(C3=O)C5=[N](c3c(cccc3C)C)[B](c3cc(cc5C(c6cc(C(C)(C)C)cc([P]2(c2ccccc2)c2ccccc2)c6[S]1c35)(C)C)C(C)(C)C)(c1ccccc1)c1[cH]4cccc1.c1c(cccc1)C.c1ccccc1C.c1ccccc1C.Cc1ccccc1
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	11.5439 ± 0.0013 Å
b	14.7174 ± 0.0016 Å
c	23.728 ± 0.003 Å
α	92.065 ± 0.002°
β	98.126 ± 0.002°
γ	104.399 ± 0.002°
Cell volume	3854.8 ± 0.8 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	0.1231
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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.	4082078.cif
92156	2014-01-12	cif/ Adding structures of 4082077, 4082078, 4082079, 4082080, 4082081 via cif-deposit CGI script.	4082078.cif