Crystallography Open Database

Information card for entry 4338201

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Structure parameters

Formula	C42 H59 F6 Fe N7 O7 S2
Calculated formula	C42 H59 F6 Fe N7 O7 S2
Title of publication	Isolation of Iron(II) Aqua and Hydroxyl Complexes Featuring a Tripodal H-bond Donor and Acceptor Ligand.
Authors of publication	Matson, Ellen M.; Bertke, Jeffrey A.; Fout, Alison R.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	9
Pages of publication	4450 - 4458
a	10.6938 ± 0.0011 Å
b	16.2327 ± 0.0016 Å
c	27.59 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4789.3 ± 0.9 Å³
Cell temperature	176 ± 2 K
Ambient diffraction temperature	176 ± 2 K
Number of distinct elements	7
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	0.0391
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4338201.cif
179485	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82.	4338201.cif
115758	2014-06-05	cif/ Updating files of 4338199, 4338200, 4338201, 4338202 Original log message: Adding full bibliography for 4338199--4338202.cif.	4338201.cif
111619	2014-04-25	cif/ Adding structures of 4338199, 4338200, 4338201, 4338202 via cif-deposit CGI script.	4338201.cif