Crystallography Open Database

Information card for entry 7208099

7208098 << 7208099 >> 7208100

Preview

Coordinates	7208099.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[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C#Cc1cccc2c(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)cccc12
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	6.0832 ± 0.0004 Å
b	10.8664 ± 0.0006 Å
c	18.1086 ± 0.001 Å
α	90°
β	99.668 ± 0.003°
γ	90°
Cell volume	1180.02 ± 0.12 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 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	0.0308
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7208099.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208099.cif
62791	2012-07-09	cif/ Adding structures of 7208098, 7208099, 7208100, 7208101, 7208102, 7208103 via cif-deposit CGI script.	7208099.cif