Crystallography Open Database

Information card for entry 4329427

Preview

Coordinates	4329427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H23 B Fe N6 O
Calculated formula	C35 H23 B Fe N6 O
SMILES	c12c3c(c4n1[B]1(n5c(c6c(c5=Nc5c7c(c([n]15)=N2)cccc7)cccc6)=N4)OC[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)cccc3
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	28.61 ± 0.005 Å
b	11.197 ± 0.005 Å
c	18.146 ± 0.005 Å
α	90°
β	114.658 ± 0.005°
γ	90°
Cell volume	5283 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
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.	4329427.cif
78484	2013-04-02	cif/ Adding structures of 4329427 via cif-deposit CGI script.	4329427.cif