Crystallography Open Database

Information card for entry 4338199

Preview

Coordinates	4338199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Fe N7
Calculated formula	C36 H48 Fe N7
SMILES	N12Cc3n4c(cc3)C=[N]([Fe]354(n4c(C1)ccc4C=[N]3C1CCCCC1)n1c(C2)ccc1C=[N]5C1CCCCC1)C1CCCCC1
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	13.4323 ± 0.0005 Å
b	13.4323 ± 0.0005 Å
c	11.6144 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	1814.8 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
179484 (current)	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 4/33/81.	4338199.cif
115758	2014-06-05	cif/ Updating files of 4338199, 4338200, 4338201, 4338202 Original log message: Adding full bibliography for 4338199--4338202.cif.	4338199.cif
111619	2014-04-25	cif/ Adding structures of 4338199, 4338200, 4338201, 4338202 via cif-deposit CGI script.	4338199.cif