Crystallography Open Database

Information card for entry 7113832

Preview

Coordinates	7113832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Fe N O14
Calculated formula	C21 H28 Fe N O14
SMILES	[Fe]12(OC(=O)c3c(N(c4c(cccc4)C(=O)O1)c1c(cccc1)C(=O)O2)cccc3)([OH2])([OH2])[OH2].O.O.O.O.O
Title of publication	Redox-triggered on/off coordination of a bridgehead nitrogen donor in a tripodal iron complex
Authors of publication	Wörl, Stefan; Hellwinkel, Dieter; Pritzkow, Hans; Krämer, Roland
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2506 - 2507
a	8.5867 ± 0.001 Å
b	10.2031 ± 0.0012 Å
c	15.4545 ± 0.0018 Å
α	74.869 ± 0.002°
β	81.9 ± 0.002°
γ	75.801 ± 0.002°
Cell volume	1262.8 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104817
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210591 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7104817-7104818, 7113832-7113833. Marking entries 7113832-7113833 as duplicates of entries 7104817-7104818.	7113832.cif
180252	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 7/11/38.	7113832.cif
115300	2014-06-02	cif/ Adding structures of 7113832, 7113833 via cif-deposit CGI script.	7113832.cif