Crystallography Open Database

Information card for entry 2242321

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Structure parameters

Chemical name	1-[(2,2-Dimethylhydrazin-1-ylidene)methyl]-1'-(diphenylphosphorothioyl)ferrocene
Formula	C25 H25 Fe N2 P S
Calculated formula	C25 H25 Fe N2 P S
SMILES	[Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)/C=N/N(C)C
Title of publication	The crystal structure of a new ferrocenyl P,N ligand: 1-[(2,2-dimethylhydrazin-1-ylidene)methyl]-1'-(diphenylphosphorothioyl)ferrocene
Authors of publication	Mouas, Toma Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	2
Pages of publication	133 - 136
a	12.0684 ± 0.0005 Å
b	13.9953 ± 0.0004 Å
c	14.0634 ± 0.0005 Å
α	73.682 ± 0.003°
β	86.6 ± 0.003°
γ	88.884 ± 0.003°
Cell volume	2275.61 ± 0.14 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.0488
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
205170 (current)	2018-01-13	cif/ hkl/ Adding structures of 2242321 via cif-deposit CGI script.	2242321.cif 2242321.hkl