Crystallography Open Database

Information card for entry 2006333

2006332 << 2006333 >> 2006334

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Coordinates	2006333.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis bistriphenylphosphineimine dodecasulfurdiirion
Formula	C72 H60 Fe2 N2 P4 S12
Calculated formula	C72 H60 Fe2 N2 P4 S12
SMILES	N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.S1SSSS[Fe]231S[Fe]13(SSSSS1)S2.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Bis[bis(triphenylphosphine)iminium] Di-μ-thio-bis[(pentasulfido)ferrate(III)]
Authors of publication	van Hal, Jaap W.; Whitmire, Kenton H.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	7
Pages of publication	IUC9700008
a	11.379 ± 0.002 Å
b	21.004 ± 0.004 Å
c	15.488 ± 0.003 Å
α	90°
β	94.26 ± 0.03°
γ	90°
Cell volume	3691.5 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0701
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for all reflections	0.1176
Weighted residual factors for significantly intense reflections	0.0946
Goodness-of-fit parameter for all reflections	1.037
Goodness-of-fit parameter for significantly intense reflections	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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