Crystallography Open Database

Information card for entry 4106967

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Coordinates	4106967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H56 Fe P3 Si
Calculated formula	C36 H54 Fe P3 Si
SMILES	[Fe]123[P](c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1ccccc1[P]2(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C
Title of publication	A Nonclassical Dihydrogen Adduct of S=1/2 Fe(I)
Authors of publication	Yunho Lee; R. Adam Kinney; Brian M. Hoffman; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16366 - 16369
a	11.0008 ± 0.0005 Å
b	11.2664 ± 0.0006 Å
c	16.8497 ± 0.0008 Å
α	92.527 ± 0.001°
β	100.465 ± 0.001°
γ	119.164 ± 0.001°
Cell volume	1771.76 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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