Crystallography Open Database

Information card for entry 4082817

Preview

Coordinates	4082817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Fe2 O2 S
Calculated formula	C26 H20 Fe2 O2 S
SMILES	c1(ccc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)C=O)s1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C=O
Title of publication	Substituent Influence on Charge Transfer Interactions in α,α′-Diferrocenylthiophenes
Authors of publication	Speck, J. Matthäus; Korb, Marcus; Rüffer, Tobias; Hildebrandt, Alexander; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	18
Pages of publication	4813
a	11.8158 ± 0.0008 Å
b	9.6816 ± 0.0006 Å
c	18.0526 ± 0.001 Å
α	90°
β	102.988 ± 0.006°
γ	90°
Cell volume	2012.3 ± 0.2 Å³
Cell temperature	103.5 ± 0.14 K
Ambient diffraction temperature	103.5 ± 0.14 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
178717 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/28.	4082817.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4082817.cif
108669	2014-04-02	cif/ Adding structures of 4082816, 4082817, 4082818, 4082819, 4082820, 4082821, 4082822, 4082823 via cif-deposit CGI script.	4082817.cif