Crystallography Open Database

Information card for entry 4329425

Preview

Coordinates	4329425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H21 B Fe N6 O2
Calculated formula	C35 H21 B Fe N6 O2
SMILES	[Fe]12345678([c]9(C(=O)O[B]%10%11[n]%12c%13=Nc%14n%11c(N=c%11n%10c(=Nc%12c%10c%13cccc%10)c%10c%11cccc%10)c%10c%14cccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Photoinduced Charge Transfer in Short-Distance Ferrocenylsubphthalocyanine Dyads
Authors of publication	Pavlo V. Solntsev; Katelynn L. Spurgin; Jared R. Sabin; Ahmed A. Heikal; Victor N. Nemykin
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6537 - 6547
a	17.2645 ± 0.0008 Å
b	7.7863 ± 0.0002 Å
c	20.6276 ± 0.0014 Å
α	90°
β	95.019 ± 0.007°
γ	90°
Cell volume	2762.3 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0811
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.2053
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329425.cif
78482	2013-04-02	cif/ Adding structures of 4329425 via cif-deposit CGI script.	4329425.cif