Crystallography Open Database

Information card for entry 7054017

Preview

Coordinates	7054017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Fe Si
Calculated formula	C21 H22 Fe Si
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(C#C[Si](C)(C)C)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Ferrocenyl end capped molecular rods: synthesis, structure, and properties
Authors of publication	Misra, Rajneesh; Maragani, Ramesh; Jadhav, Thaksen; Mobin, Shaikh M.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	4
Pages of publication	1446
a	11.0972 ± 0.0004 Å
b	13.1305 ± 0.0003 Å
c	13.4256 ± 0.0004 Å
α	90°
β	112.67 ± 0.004°
γ	90°
Cell volume	1805.13 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0366
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054017.cif
107145	2014-03-18	cif/ Adding structures of 7054014, 7054015, 7054016, 7054017, 7054018 via cif-deposit CGI script.	7054017.cif