Crystallography Open Database

Information card for entry 7112871

Preview

Coordinates	7112871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H86 Cl2 Fe2 O2 P4 S2
Calculated formula	C105 H86 Cl2 Fe2 O2 P4 S2
SMILES	C(Cl)Cl.OC.CO.c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc([Fe]23456([cH]7[cH]5[cH]4[cH]3[cH]27)[P](CC[P]6(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)s1)C)c1c(cc([Fe]23456([cH]7[cH]5[cH]4[cH]3[cH]27)[P](CC[P]6(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)s1)C
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	17.354 ± 0.003 Å
b	25.1295 ± 0.0017 Å
c	20.621 ± 0.003 Å
α	90°
β	99.251 ± 0.002°
γ	90°
Cell volume	8876 ± 2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2334
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112871.cif
112134	2014-04-29	cif/ Adding structures of 7112870, 7112871, 7112872 via cif-deposit CGI script.	7112871.cif