Crystallography Open Database

Information card for entry 1506821

Preview

Coordinates	1506821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H43 Fe2 N6 O4 S2
Calculated formula	C36 H43 Fe2 N6 O4 S2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@@H](C)C(=O)NCCSSCCNC(=O)[C@@H](NC(=O)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)C)[cH]1[cH]5[cH]6[cH]7[cH]81.N#CC.N#CC
Title of publication	Electrochemical and Surface Study of Ferrocenoyl Oligopeptides
Authors of publication	Bediako-Amoa, Irene; Sutherland, Todd C.; Li, Chen-Zhong; Silerova, Roberta; Kraatz, Heinz-Bernhard
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	2
Pages of publication	704
a	11.8218 ± 0.001 Å
b	17.0636 ± 0.0015 Å
c	18.9362 ± 0.0016 Å
α	90°
β	98.624 ± 0.002°
γ	90°
Cell volume	3776.7 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
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.	1506821.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506821.cif
51461	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506821 via cif-deposit CGI script.	1506821.cif