Crystallography Open Database

Information card for entry 1556385

Preview

Coordinates	1556385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H47 Cl4 Fe2 N11 O18
Calculated formula	C48 H45 Cl4 Fe2 N11 O18
SMILES	O([Fe]1234[n]5ccccc5C[N]1(Cc1cccc[n]41)Cc1[n]3c(c3[n]2cccc3)ccc1)[Fe]1234[n]5ccccc5C[N]1(Cc1cccc(c5cccc[n]45)[n]31)Cc1[n]2cccc1.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	A strong-field pentadentate ligand in iron-based alkane oxidation catalysis and implications for iron(iv) oxo intermediates
Authors of publication	Wong, Emma; Jeck, Jonathan; Grau, Michaela; White, Andrew J. P.; Britovsek, George J. P.
Journal of publication	Catalysis Science & Technology
Year of publication	2013
Journal volume	3
Journal issue	4
Pages of publication	1116
a	12.4043 ± 0.0008 Å
b	38.877 ± 0.002 Å
c	12.3737 ± 0.001 Å
α	90°
β	117.208 ± 0.008°
γ	90°
Cell volume	5306.9 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1683
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
244414 (current)	2019-11-28	cif/ Adding structures of 1556384, 1556385 via cif-deposit CGI script.	1556385.cif