Crystallography Open Database

Information card for entry 4112012

4112011 << 4112012 >> 4112013

Preview

Coordinates	4112012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H35 B F21 Ti
Calculated formula	C50 H35 B F21 Ti
SMILES	[Ti]12345678([F]c9ccccc9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Naked (C5Me5)2M Cations (M = Sc, Ti, and V) and Their Fluoroarene Complexes
Authors of publication	Marco W. Bouwkamp; Peter H. M. Budzelaar; Jeroen Gercama; Isabel Del Hierro Morales; Jeanette de Wolf; Auke Meetsma; Sergei I. Troyanov; Jan H. Teuben; Bart Hessen
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	14310 - 14319
a	10.574 ± 0.001 Å
b	15.127 ± 0.002 Å
c	15.421 ± 0.002 Å
α	70.485 ± 0.002°
β	84.384 ± 0.002°
γ	78.187 ± 0.002°
Cell volume	2274.5 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1342
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2974
Weighted residual factors for all reflections included in the refinement	0.3137
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178891 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20.	4112012.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112012.cif
63629	2012-08-05	cif/ Adding structures of 4112012 via cif-deposit CGI script.	4112012.cif