Crystallography Open Database

Information card for entry 4322612

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Structure parameters

Formula	C21 H39 N2 Na S
Calculated formula	C21 H39 N2 Na S
SMILES	[Na]1[N](C)(C)CC[N]1(C)C.[S-]c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Sodium and Potassium Triisopropylbenzenethiolates: Influence on Solid-State Structure by Metal and Donor
Authors of publication	Ulrich Englich; Scott Chadwick; Karin Ruhlandt-Senge
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	283 - 293
a	9.2702 ± 0.0001 Å
b	20.1017 ± 0.0002 Å
c	25.9256 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4831.15 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for all reflections	0.135
Weighted residual factors for significantly intense reflections	0.1171
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for significantly intense reflections	1.14
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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