Crystallography Open Database

Information card for entry 7053951

Preview

Coordinates	7053951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Fe O
Calculated formula	C19 H16 Fe O
SMILES	C#CCOc1ccc(cc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
Title of publication	(4-Ferrocenylphenyl)propargyl ether derived carbohydrate triazoles: influence of a hydrophobic linker on the electrochemical and cytotoxic properties
Authors of publication	Deepthi, Sadanala Bhavya; Trivedi, Rajiv; Giribabu, Lingamallu; Sujitha, Pombala; Ganesh Kumar, C.; Sridhar, B.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	1
Pages of publication	227
a	17.913 ± 0.002 Å
b	9.5455 ± 0.0012 Å
c	8.8695 ± 0.0011 Å
α	90°
β	99.613 ± 0.002°
γ	90°
Cell volume	1495.3 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.036
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
180093 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/39.	7053951.cif
105649	2014-03-12	cif/ Adding structures of 7053951 via cif-deposit CGI script.	7053951.cif