Crystallography Open Database

Information card for entry 4071498

Preview

Coordinates	4071498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32 B Cl2 F10 N2 Rh
Calculated formula	C37 H32 B Cl2 F10 N2 Rh
SMILES	[Rh]1234567([c]8([cH]1[cH]2[cH]3[cH]48)CCC[B]([n]1cn(c2ccccc12)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.C(Cl)Cl
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	9.319 ± 0.001 Å
b	11.981 ± 0.001 Å
c	17.343 ± 0.001 Å
α	109.96 ± 0.01°
β	94.35 ± 0.01°
γ	100.45 ± 0.01°
Cell volume	1769.9 ± 0.3 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4071498.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071498.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071498.cif
43869	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071498 via cif-deposit CGI script.	4071498.cif