Crystallography Open Database

Information card for entry 4329175

Preview

Coordinates	4329175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H45 Cl3 Eu Fe2 N12 O0
Calculated formula	C73 H45 Cl3 Eu Fe2 N12
SMILES	C1=c2ccc3=C(c4ccc5=Cc6ccc7C(=c8ccc1[n]8[Eu]189(n23)([n]45)(n67)[n]2c3=Nc4c5c(c(N=c6c7c(c(N=c%10c%11c(c(=Nc2c2c3cccc2)n1%10)cccc%11)[n]86)cccc7)n94)cccc5)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.C(Cl)(Cl)Cl
Title of publication	Ferrocene-Decorated (Phthalocyaninato)(Porphyrinato) Double- and Triple-Decker Rare Earth Complexes: Synthesis, Structure, and Electrochemical Properties
Authors of publication	Peihua Zhu; Xiuwen Zhang; Hailong Wang; Yuexing Zhang; Yongzhong Bian; Jianzhuang Jiang
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5651 - 5659
a	14.0455 ± 0.0009 Å
b	14.6373 ± 0.0008 Å
c	16.2622 ± 0.0009 Å
α	104.895 ± 0.005°
β	93.267 ± 0.005°
γ	116.198 ± 0.006°
Cell volume	2842.5 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0643
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4329175.cif
78215	2013-04-01	cif/ Adding structures of 4329175 via cif-deposit CGI script.	4329175.cif