Crystallography Open Database

Information card for entry 7214350

Preview

Coordinates	7214350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 Fe2 I2 N4 O
Calculated formula	C43 H42 Fe2 I2 N4 O
SMILES	[I-].[I-].[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]5([cH]6[cH]7[cH]81)c1n2Cc3cc(Cn4cc[n+](c4[c]45[cH]6[Fe]789%10%11%124([cH]5[cH]7[cH]68)[cH]4[cH]%12[cH]%11[cH]%10[cH]94)Cc4cccc(c4)C[n+]1cc2)ccc3.OC
Title of publication	A ferrocene imidazolium-based macrocycle as an electrochemical chemosensor for halide anions
Authors of publication	Caballero, Antonio; White, Nicholas G.; Beer, Paul D.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	3694
a	12.2315 ± 0.0001 Å
b	12.4402 ± 0.0002 Å
c	14.9115 ± 0.0002 Å
α	95.1399 ± 0.0005°
β	101.642 ± 0.0006°
γ	117.665 ± 0.0007°
Cell volume	1923.8 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for all reflections	0.075
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.8707
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7214350.cif
109292	2014-04-10	cif/ Adding structures of 7214349, 7214350 via cif-deposit CGI script.	7214350.cif