Crystallography Open Database

Information card for entry 4068010

Preview

Coordinates	4068010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 Fe N2 P S
Calculated formula	C33 H39 Fe N2 P S
SMILES	[Fe]12(N(c3ccccc3[S]2c2c(N1c1c(cc(cc1C)C)C)cccc2)c1c(cc(cc1C)C)C)[P](C)(C)C
Title of publication	Synthesis, Structure, and Reactivity Study of Iron(II) Complexes with Bulky Bis(anilido)thioether Ligation
Authors of publication	Xiao, Jie; Deng, Liang
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	428
a	23.433 ± 0.003 Å
b	15.0754 ± 0.0019 Å
c	9.029 ± 0.0011 Å
α	90°
β	98.591 ± 0.002°
γ	90°
Cell volume	3153.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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