Crystallography Open Database

Information card for entry 2022422

2022421 << 2022422 >> 2022423

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Structure parameters

Chemical name	(Triphenylmethoxo){tris[(<i>tert</i>-butylsulfanyl)methyl]phenylborato-κ^3^<i>S</i>,<i>S</i>',<i>S</i>''}iron(II)
Formula	C40 H53 B Fe O S3
Calculated formula	C40 H53 B Fe O S3
SMILES	[Fe]12(OC(c3ccccc3)(c3ccccc3)c3ccccc3)[S](C[B](c3ccccc3)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C
Title of publication	Iron(II)‒alkoxide and ‒aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II)‒catecholate counterpart
Authors of publication	Wang, Peng; Yap, Glenn P. A.; Riordan, Charles G.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	9
a	10.6835 ± 0.0015 Å
b	12.8042 ± 0.0018 Å
c	15.795 ± 0.002 Å
α	77.614 ± 0.003°
β	75.849 ± 0.003°
γ	70.332 ± 0.003°
Cell volume	1952.1 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
268181 (current)	2021-08-24	cif/ hkl/ Adding structures of 2022422, 2022423, 2022424, 2022425 via cif-deposit CGI script.	2022422.cif 2022422.hkl