Crystallography Open Database

Information card for entry 2105091

Preview

Coordinates	2105091.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	tris(2,2'-bipyridyl) iron(II) dithiocyanate
Formula	C32 H24 Fe N8 S2
Calculated formula	C30 H24 Fe N6
SMILES	c1cccc2[n]1[Fe]13([n]4ccccc4c4cccc[n]14)([n]1ccccc1c1cccc[n]31)[n]1ccccc21
Title of publication	Rationalizing the molecular origins of Ru- and Fe-based dyes for dye-sensitized solar cells
Authors of publication	Low, Kian Sing; Cole, Jacqueline M.; Zhou, Xiaolan; Yufa, Nataliya
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	137 - 149
a	13.1837 ± 0.0009 Å
b	13.1837 ± 0.0009 Å
c	21.2735 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	3202.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	192
Hermann-Mauguin space group symbol	P 6/m c c
Hall space group symbol	-P 6 2c
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105091.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105091.cif
55758	2012-05-05	cif/ Adding structures of 2105090, 2105091 via cif-deposit CGI script.	2105091.cif