Crystallography Open Database

Information card for entry 4110861

Preview

Coordinates	4110861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H98 As2 N8 O10 S8 Ti2
Calculated formula	C102 H98 As2 N8 O10 S8 Ti2
SMILES	[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12cccc3c2S[Ti]245(S1)Sc1c(S4)c(ccc1)C(=O)Nc1c(NC(=O)c4c6c(ccc4)S[Ti]4([O]2C)(S6)(Sc2c(S4)cccc2C(=O)Nc2c(NC3=O)cccc2)[O]5C)cccc1.C(=O)N(C)C.C(=O)N(C)C.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C
Title of publication	Metallosupramolecular Chemistry with Bis(benzene-o-dithiolato) Ligands
Authors of publication	Thorsten Kreickmann; Christian Diedrich; Tania Pape; Han Vinh Huynh; Stefan Grimme; F. Ekkehardt Hahn
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11808 - 11819
a	8.4004 ± 0.001 Å
b	16.4984 ± 0.0019 Å
c	17.952 ± 0.002 Å
α	80.544 ± 0.002°
β	76.82 ± 0.002°
γ	85.068 ± 0.003°
Cell volume	2386.5 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0746
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178879 (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 4/11/08.	4110861.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110861.cif
59713	2012-06-13	cif/ Adding structures of 4110861 via cif-deposit CGI script.	4110861.cif