Crystallography Open Database

Information card for entry 2022365

2022364 << 2022365 >> 2022366

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Structure parameters

Chemical name	1,1'-Bis(di-<i>tert</i>-butylthiophosphinoyl)ferrocene
Formula	C26 H44 Fe P2 S2
Calculated formula	C26 H44 Fe P2 S2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(=S)(C(C)(C)C)C(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)P(=S)(C(C)(C)C)C(C)(C)C
Title of publication	Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene ligands
Authors of publication	Chaudhary, Karan; Trivedi, Manoj; Masram, Dhanraj T.; Rath, Nigam P.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	5
Pages of publication	240 - 248
a	14.7589 ± 0.0007 Å
b	14.0445 ± 0.0005 Å
c	14.7141 ± 0.0006 Å
α	90°
β	116.982 ± 0.0018°
γ	90°
Cell volume	2718 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0668
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
266202 (current)	2021-06-06	cif/ Updating files of 2022363, 2022364, 2022365, 2022366 Original log message: Adding full bibliography for 2022363--2022366.cif.	2022365.cif 2022365.hkl
264571	2021-04-27	cif/ hkl/ Adding structures of 2022363, 2022364, 2022365, 2022366 via cif-deposit CGI script.	2022365.cif 2022365.hkl