Crystallography Open Database

Information card for entry 4071497

Preview

Coordinates	4071497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 B F10 Ir N2
Calculated formula	C32 H28 B F10 Ir N2
SMILES	[Ir]1234567([c]8([cH]1[cH]2[cH]3[cH]48)CCC[B]([n]1cn(cc1)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[CH]1=[CH]5CC[CH]6=[CH]7CC1
Title of publication	Chemical Behavior of a Pair of (COD)CpRh and −Ir Complexes with Pendant Peripheral −B(C6F5)2Groups†
Authors of publication	Herrmann, Christoph; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	10
Pages of publication	2328
a	10.335 ± 0.001 Å
b	10.481 ± 0.001 Å
c	14.273 ± 0.001 Å
α	74.01 ± 0.01°
β	74.64 ± 0.01°
γ	83.01 ± 0.01°
Cell volume	1431.2 ± 0.2 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 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	0.0304
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
178603 (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 4/07/14.	4071497.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071497.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071497.cif
43868	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071497 via cif-deposit CGI script.	4071497.cif