Crystallography Open Database

Information card for entry 4112013

4112012 << 4112013 >> 4112014

Preview

Coordinates	4112013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H54 B F2 Sc
Calculated formula	C50 H54 B F2 Sc
SMILES	[Sc]123456789([F]c%10ccccc%10[F]1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	19.286 ± 0.001 Å
b	21.404 ± 0.001 Å
c	20.393 ± 0.001 Å
α	90°
β	90.399 ± 0.001°
γ	90°
Cell volume	8418 ± 0.7 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.1304
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4112013.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112013.cif
63630	2012-08-05	cif/ Adding structures of 4112013 via cif-deposit CGI script.	4112013.cif