Crystallography Open Database

Information card for entry 2000045

2000044 << 2000045 >> 2000046

Preview

Coordinates	2000045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H83 N2 P5 S8 W6
Calculated formula	C40 H83 N2 P5 S8 W6
SMILES	[W]1234567([S]8[W]9%10%11%12%134([S]4[W]%14%15%1658%11([S]1[W]158%116%15([S]%14[W]6%1445%12%16([W]78%13([S]29)([S]6%10)([S]31)([S]%11%14)[P](CC)(CC)CC)[n]1ccc(cc1)c1ccncc1)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC
Title of publication	The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Authors of publication	Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9229 - 9240
a	12.024 ± 0.003 Å
b	21.356 ± 0.005 Å
c	25.107 ± 0.005 Å
α	112.39 ± 0.02°
β	92.58 ± 0.02°
γ	90.68 ± 0.03°
Cell volume	5952.08 Å³
Ambient diffraction temperature	173 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 significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.0712
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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