Crystallography Open Database

Information card for entry 7208098

7208097 << 7208098 >> 7208099

Preview

Coordinates	7208098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 Fe2
Calculated formula	C34 H24 Fe2
SMILES	[c]12([cH]3[cH]4[cH]5[Fe]6789134([cH]1[cH]7[cH]6[cH]9[cH]81)[cH]25)C#Cc1c2cccc(C#C[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)c2ccc1
Title of publication	Probing CH-π(alkyne) interactions in a series of ethynylferrocenes
Authors of publication	McAdam, C. John; Cameron, Scott A.; Hanton, Lyall R.; Manning, Anthony R.; Moratti, Stephen C.; Simpson, Jim
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	4369
a	10.9234 ± 0.0009 Å
b	10.215 ± 0.0008 Å
c	11.2637 ± 0.0009 Å
α	90°
β	110.589 ± 0.004°
γ	90°
Cell volume	1176.55 ± 0.17 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	3
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	0.0374
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
180411 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/80.	7208098.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208098.cif
62791	2012-07-09	cif/ Adding structures of 7208098, 7208099, 7208100, 7208101, 7208102, 7208103 via cif-deposit CGI script.	7208098.cif