Crystallography Open Database

Information card for entry 4334591

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Coordinates	4334591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 Br Fe S3
Calculated formula	C20 H11 Br Fe S3
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[c]6([cH]7[cH]82)C#Cc1cc2c(c3c(cc(Br)s3)s2)s1
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	7.867 ± 0.005 Å
b	10 ± 0.005 Å
c	11.548 ± 0.005 Å
α	77.054 ± 0.005°
β	86.042 ± 0.005°
γ	87.945 ± 0.005°
Cell volume	883.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4334591.cif
100459	2014-02-06	cif/ Adding structures of 4334591 via cif-deposit CGI script.	4334591.cif