Crystallography Open Database

Information card for entry 7009401

Preview

Coordinates	7009401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H61 K O7 S
Calculated formula	C42 H53 K O7 S
Title of publication	Formation of separated versus contact ion pairs in alkali metal thiolates and selenolates
Authors of publication	Chadwick, Scott; Englich, Ulrich; Ruhlandt-Senge, Karin; Watson, Charles; Bruce, Alice E.; Bruce, Mitchell R. M.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	13
Pages of publication	2167
a	10.029 ± 0.002 Å
b	13.819 ± 0.003 Å
c	15.207 ± 0.003 Å
α	92.41 ± 0.03°
β	91.39 ± 0.03°
γ	106.17 ± 0.03°
Cell volume	2021 ± 0.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.1509
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for all reflections	0.1945
Weighted residual factors for significantly intense reflections	0.1554
Goodness-of-fit parameter for all reflections	1.027
Goodness-of-fit parameter for significantly intense reflections	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7009401.html