Crystallography Open Database

Information card for entry 2006126

2006125 << 2006126 >> 2006127

Preview

Coordinates	2006126.cif
Original IUCr paper	HTML

Structure parameters

Formula	C65 H82 N4 Na2 O20 S4
Calculated formula	C65 H82 N4 Na2 O20 S4
SMILES	[Na+].[Na+].S(C([S-])=C(C#N)C#N)CSC([S-])=C(C#N)C#N.O1c2c(OCCOCCOCCOCC1)cccc2.O1c2c(OCCOCCOCCOCC1)cccc2.O1c2c(OCCOCCOCCOCC1)cccc2.O1c2ccccc2OCCOCCOCCOCC1
Title of publication	Bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzo[<i>b</i>]cyclopentadecene-<i>O</i>^1^,<i>O</i>^4^,<i>O</i>^7^,<i>O</i>^10^,<i>O</i>^13^)sodium(1+) 1,1,7,7-Tetracyano-3,5-dithiahepta-1,6-diene-2,6-dithiolate(2 ‒) (2/1)
Authors of publication	Long, De-Liang; Jin, Qun-Hua; Xin, Xin-Quan; Yu, Kai-bei
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	5
Pages of publication	554 - 556
a	11.792 ± 0.001 Å
b	15.799 ± 0.001 Å
c	20.925 ± 0.002 Å
α	105.31 ± 0.01°
β	96.27 ± 0.001°
γ	106.17 ± 0.01°
Cell volume	3540.3 ± 0.6 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 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 all reflections	0.0914
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for all reflections	0.1494
Weighted residual factors for significantly intense reflections	0.1368
Goodness-of-fit parameter for all reflections	0.954
Goodness-of-fit parameter for significantly intense reflections	1.193
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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