Crystallography Open Database

Information card for entry 1505006

Preview

Coordinates	1505006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H47 Cl3 Fe2 N4 O6 S2
Calculated formula	C37 H47 Cl3 Fe2 N4 O6 S2
SMILES	O=C(N[c]12[cH]3[cH]4[Fe]5678923([cH]1[cH]45)[cH]1[cH]6[cH]8[cH]9[c]71C(=O)NCCSSCCNC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]7[cH]8[c]62NC(=O)OC(C)(C)C)OC(C)(C)C.ClC(Cl)Cl
Title of publication	Surface Studies of Aminoferrocene Derivatives on Gold: Electrochemical Sensors for Chemical Warfare Agents
Authors of publication	Khan, Mohammad A. K.; Long, Yi-Tao; Schatte, Gabriele; Kraatz, Heinz-Bernhard
Journal of publication	Analytical Chemistry
Year of publication	2007
Journal volume	79
Journal issue	7
Pages of publication	2877
a	11.8954 ± 0.0003 Å
b	13.3664 ± 0.0004 Å
c	16.6714 ± 0.0005 Å
α	85.6016 ± 0.0016°
β	79.3536 ± 0.0016°
γ	69.328 ± 0.0016°
Cell volume	2437.19 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505006.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505006.cif
44789	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505006 via cif-deposit CGI script.	1505006.cif