Crystallography Open Database

Information card for entry 7112870

Preview

Coordinates	7112870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H88 Cl6 Fe2 P4 S2
Calculated formula	C103 H82 Cl6 Fe2 P4 S2
SMILES	[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1sc(c6c(c(c(c(c6c6ccccc6)c6ccccc6)c6ccccc6)c6ccccc6)c6sc([Fe]789%10%11([P](CC[P]7(c7ccccc7)c7ccccc7)(c7ccccc7)c7ccccc7)[cH]7[cH]8[cH]9[cH]%10[cH]%117)cc6)cc1)[cH]1[cH]5[cH]4[cH]3[cH]21.ClCCl.ClCCl.ClCCl
Title of publication	2-Dimensional molecular wiring based on toroidal delocalization of hexaarylbenzene.
Authors of publication	Tanaka, Yuya; Koike, Takashi; Akita, Munetaka
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4529 - 4531
a	17.548 ± 0.003 Å
b	17.97 ± 0.002 Å
c	18.225 ± 0.003 Å
α	104.363 ± 0.008°
β	105.373 ± 0.006°
γ	115.24 ± 0.006°
Cell volume	4562.6 ± 1.3 Å³
Cell temperature	213.2 K
Ambient diffraction temperature	213 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.2555
Goodness-of-fit parameter for all reflections included in the refinement	1.308
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112870.cif
112134	2014-04-29	cif/ Adding structures of 7112870, 7112871, 7112872 via cif-deposit CGI script.	7112870.cif