Crystallography Open Database

Information card for entry 7014090

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Structure parameters

Formula	C20 H24 Fe N4 O4 S2
Calculated formula	C20 H24 Fe N4 O4 S2
Title of publication	Synthesis, structure and electrochemistry of ferrocene-peptide macrocycles.
Authors of publication	Chowdhury, Somenath; Schatte, Gabriele; Kraatz, Heinz-Bernhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2004
Journal issue	11
Pages of publication	1726 - 1730
a	12.484 ± 0.0002 Å
b	13.304 ± 0.0002 Å
c	26.478 ± 0.0003 Å
α	90°
β	106.12 ± 0.0008°
γ	90°
Cell volume	4224.75 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0883
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7014090.cif
179844	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/40.	7014090.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014090.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014090.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014090.cif