Crystallography Open Database

Information card for entry 7113408

Preview

Coordinates	7113408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 Fe N4 O7
Calculated formula	C26 H36 Fe N4 O7
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC
Title of publication	The first oligopeptide derivative of 1'-aminoferrocene-1-carboxylic acid shows helical chirality with antiparallel strands.
Authors of publication	Barisić, Lidija; Dropucić, Maja; Rapić, Vladimir; Pritzkow, Hans; Kirin, Srećko I; Metzler-Nolte, Nils
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	17
Pages of publication	2004 - 2005
a	11.2239 ± 0.0005 Å
b	14.802 ± 0.0007 Å
c	18.6314 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3095.3 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180248 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113408.cif
114633	2014-05-28	cif/ Adding structures of 7113408 via cif-deposit CGI script.	7113408.cif