Crystallography Open Database

Information card for entry 4337724

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Coordinates	4337724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H101 Fe N9 O6
Calculated formula	C71.9995 H100.997 Fe N9 O6
Title of publication	Synthesis and characterization of iron trisphenolate complexes with hydrogen-bonding cavities.
Authors of publication	Adelhardt, Mario; Chalkley, Matthew J.; Heinemann, Frank W.; Sutter, Jörg; Scheurer, Andreas; Meyer, Karsten
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	6
Pages of publication	2763 - 2765
a	24.2185 ± 0.0014 Å
b	24.2185 ± 0.0014 Å
c	24.2185 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	14205 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4337724.cif
107712	2014-03-22	cif/ Adding structures of 4337724, 4337725 via cif-deposit CGI script.	4337724.cif