Crystallography Open Database

Information card for entry 4334588

Preview

Coordinates	4334588.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	h03prr25
Formula	C30 H20 Fe2 N2 S
Calculated formula	C30 H20 Fe2 N2 S
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C#Cc1c2c(c(cc1)C#C[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)nsn2
Title of publication	Long-Range Intramolecular Electronic Communication in Bis(ferrocenylethynyl) Complexes Incorporating Conjugated Heterocyclic Spacers: Synthesis, Crystallography, and Electrochemistry
Authors of publication	Hakikulla H. Shah; Rayya A. Al-Balushi; Mohammed K. Al-Suti; Muhammad S. Khan; Christopher H. Woodall; Kieran C. Molloy; Paul R. Raithby; Thomas P. Robinson; Sara E. C. Dale; Frank Marken
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4898 - 4908
a	30.6586 ± 0.0003 Å
b	9.8566 ± 0.0001 Å
c	21.6227 ± 0.0003 Å
α	90°
β	134.389 ± 0.001°
γ	90°
Cell volume	4669.35 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.0452
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
179448 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/45.	4334588.cif
100456	2014-02-06	cif/ Adding structures of 4334588 via cif-deposit CGI script.	4334588.cif