Crystallography Open Database

Information card for entry 7208101

7208100 << 7208101 >> 7208102

Preview

Coordinates	7208101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Fe2
Calculated formula	C24 H18 Fe2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C#CC#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
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	14.6673 ± 0.0009 Å
b	10.3305 ± 0.0006 Å
c	12.8647 ± 0.0008 Å
α	90°
β	114.247 ± 0.003°
γ	90°
Cell volume	1777.31 ± 0.19 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	0.052
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
180412 (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 7/20/81.	7208101.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208101.cif
62791	2012-07-09	cif/ Adding structures of 7208098, 7208099, 7208100, 7208101, 7208102, 7208103 via cif-deposit CGI script.	7208101.cif