Crystallography Open Database

Information card for entry 4323957

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Structure parameters

Chemical name	Bis[Hydro-tris(3-cumyl-5-methyl-pyrazol-1-yl)-borato-zink]-sulfid
Formula	C78 H92 B2 N12 S Zn2
Calculated formula	C78 H92 B2 N12 S Zn2
SMILES	[Zn]12(S[Zn]34[n]5n(c(cc5c5ccc(cc5)C(C)C)C)[BH](n5[n]3c(cc5C)c3ccc(cc3)C(C)C)n3[n]4c(cc3C)c3ccc(cc3)C(C)C)[n]3n(c(cc3c3ccc(cc3)C(C)C)C)[BH](n3[n]1c(cc3C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C
Title of publication	Small Molecule Chemistry of the Pyrazolylborate-Zinc Unit TpCum,MeZn
Authors of publication	Michael Ruf; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	6571 - 6578
a	21.114 ± 0.002 Å
b	15.378 ± 0.001 Å
c	23.424 ± 0.002 Å
α	90°
β	105.23 ± 0.01°
γ	90°
Cell volume	7338.4 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2264
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for all reflections	0.1733
Weighted residual factors for significantly intense reflections	0.1076
Goodness-of-fit parameter for all reflections	1.073
Goodness-of-fit parameter for significantly intense reflections	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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