Crystallography Open Database

Information card for entry 2240520

Preview

Coordinates	2240520.cif
Structure factors	2240520.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	μ-Oxido-1,1'κ^2^<i>O</i>:<i>O</i>-bis{tetra-μ-oxido-1:2κ^2^<i>O</i>:<i>O</i>;1:3κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>:<i>O</i>-tris-[1,2,3(η^5^)-pentamethylcyclopentadienyl]-<i>trianglo</i>-trititanium(IV)}
Formula	C60 H90 O9 Ti6
Calculated formula	C60 H90 O9 Ti6
SMILES	[c]12([c]3([c]4([c]5([c]1([Ti]12345(O[Ti]23456([c]7([c]5([c]4([c]3([c]27C)C)C)C)C)O[Ti]234578([c]9([c]2([c]3([c]4([c]59C)C)C)C)C)O[Ti]23458([c]8([c]2([c]3([c]4([c]58C)C)C)C)C)(O6)O7)O[Ti]234567([c]8([c]2([c]3([c]4([c]58C)C)C)C)C)O[Ti]23457([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)(O1)O6)C)C)C)C)C
Title of publication	Crystal structure of μ-oxido-1,1'κ^2^<i>O</i>:<i>O</i>-bis{tetra-μ-oxido-1:2κ^2^<i>O</i>:<i>O</i>;1:3κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>:<i>O</i>-tris[1,2,3(η^5^)-pentamethylcyclopentadienyl]-<i>trianglo</i>-trititanium(IV)}
Authors of publication	Pérez-Redondo, Adrián; Martín, Avelino
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	4
Pages of publication	m97
a	31.086 ± 0.006 Å
b	11.414 ± 0.004 Å
c	17.9 ± 0.005 Å
α	90°
β	101.265 ± 0.008°
γ	90°
Cell volume	6229 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181905 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05	2240520.cif 2240520.hkl
181325	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05.	2240520.cif 2240520.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240520.cif 2240520.hkl
134253	2015-03-22	cif/ hkl/ Adding structures of 2240520 via cif-deposit CGI script.	2240520.cif 2240520.hkl