Crystallography Open Database

Information card for entry 2000025

2000024 << 2000025 >> 2000026

Preview

Coordinates	2000025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H230 P6 S8 W6
Calculated formula	C122 H230 P6 S8 W6
SMILES	[P]([W]1234567[S]8[W]9%10%11%12%132([S]1[W]12%14%157%13([P](C7CCCCC7)(C7CCCCC7)C7CCCCC7)[S]7[W]%13%16%175%14([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)([S]5[W]%14%11%157%16([P](C7CCCCC7)(C7CCCCC7)C7CCCCC7)([S]9[W]68%12%175%14([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)[S]4%13)[S]%102)[S]31)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.CCCCCCC.CCCCCCC
Title of publication	Ligand Substitution Reactions of W6S8L6 with Tricyclohexylphosphine (L = 4-tert-Butylpyridine or n-Butylamine): 31P NMR and Structural Studies of W6S8(PCy3)n(4-tert-butylpyridine)6-n (0 < n <= 6) Complexes
Authors of publication	Song Jin; D. Venkataraman; Francis J. DiSalvo
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2747 - 2757
a	15.0729 ± 0.0001 Å
b	15.2558 ± 0.0001 Å
c	16.0623 ± 0.0002 Å
α	62.161 ± 0.001°
β	78.813 ± 0.001°
γ	73.48°
Cell volume	3123.04 Å³
Ambient diffraction temperature	165 ± 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	0.0752
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections	0.1443
Weighted residual factors for significantly intense reflections	0.046
Goodness-of-fit parameter for all reflections	0.946
Goodness-of-fit parameter for significantly intense reflections	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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