Crystallography Open Database

Information card for entry 4111816

Preview

Coordinates	4111816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H52 Li4 N4 O22 Ti2
Calculated formula	C54 H52 Li4 N4 O22 Ti2
Title of publication	Hierarchical Assembly of Helicate-Type Dinuclear Titanium(IV) Complexes
Authors of publication	Markus Albrecht; Sebastian Mirtschin; Marita de Groot; Ingo Janser; Jan Runsink; Gerhard Raabe; Michael Kogej; Christoph A. Schalley; Roland Fröhlich
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10371 - 10387
a	16.943 ± 0.001 Å
b	23.962 ± 0.001 Å
c	14.483 ± 0.001 Å
α	90°
β	97.16 ± 0.01°
γ	90°
Cell volume	5834.1 ± 0.6 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 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	0.1352
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.259
Weighted residual factors for all reflections included in the refinement	0.2901
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178889 (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 4/11/18.	4111816.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111816.cif
63428	2012-08-01	cif/ Adding structures of 4111816 via cif-deposit CGI script.	4111816.cif