Crystallography Open Database

Information card for entry 4329426

Preview

Coordinates	4329426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 B Cl N6
Calculated formula	C24 H12 B Cl N6
SMILES	[B]12([n]3c4=Nc5c6c(c(n15)N=c1c5c(c(n21)=Nc3c1c4cccc1)cccc5)cccc6)Cl
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	12.1224 ± 0.0002 Å
b	14.8449 ± 0.001 Å
c	10.3283 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1858.64 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1872
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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.	4329426.cif
78483	2013-04-02	cif/ Adding structures of 4329426 via cif-deposit CGI script.	4329426.cif