Crystallography Open Database

Information card for entry 4071501

Preview

Coordinates	4071501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 B F10 Ir N
Calculated formula	C32 H27 B F10 Ir N
SMILES	[Ir]1234567([c]8([cH]1[cH]2[cH]3[cH]48)CCC[B]([N]1CC=CC=1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[CH]1CC[CH]5=[CH]6CC[CH]7=1
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	10.2691 ± 0.0001 Å
b	19.219 ± 0.0002 Å
c	14.5208 ± 0.0002 Å
α	90°
β	96.108 ± 0.001°
γ	90°
Cell volume	2849.58 ± 0.06 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0564
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178604 (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 4/07/15.	4071501.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071501.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071501.cif
43872	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071501 via cif-deposit CGI script.	4071501.cif