Crystallography Open Database

Information card for entry 7114830

Preview

Coordinates	7114830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Fe Si
Calculated formula	C18 H26 Fe Si
SMILES	[Fe]123456789C%10([Si](C)(C)C%115[CH]6=[CH]7C([CH]8=[CH]9%11)(C)C)[CH]1=[CH]2C([CH]3=[CH]4%10)(C)C
Title of publication	Silicon-bridged bis(cyclohexadienyl) iron complexes: the first structurally characterised [14]ferrocenophaneElectronic supplementary information (ESI) available: experimental details and NMR spectroscopic data. See http://www.rsc.org/suppdata/cc/b1/b107874g/
Authors of publication	Hascall, Tony; Drewitt, Mark J.; O′Hare, Dermot
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	24
Pages of publication	2600
a	12.5115 ± 0.0003 Å
b	8.2107 ± 0.0002 Å
c	16.9607 ± 0.0004 Å
α	90°
β	103.003 ± 0.001°
γ	90°
Cell volume	1697.67 ± 0.07 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
180262 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48.	7114830.cif
118363	2014-06-30	cif/ Adding structures of 7114830, 7114831, 7114832 via cif-deposit CGI script.	7114830.cif