Crystallography Open Database

Information card for entry 7036964

Preview

Coordinates	7036964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H41 N S
Calculated formula	C16 H36 N S
SMILES	[SH-].[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	NBu4SH provides a convenient source of HS(-) soluble in organic solution for H2S and anion-binding research.
Authors of publication	Hartle, Matthew D.; Meininger, Daniel J.; Zakharov, Lev N.; Tonzetich, Zachary J.; Pluth, Michael D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	19782 - 19785
a	22.043 ± 0.001 Å
b	14.9292 ± 0.0007 Å
c	14.808 ± 0.0006 Å
α	90°
β	118.618 ± 0.003°
γ	90°
Cell volume	4277.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.218
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7036964.cif
171130	2015-12-09	cif/ Updating files of 7036964 Original log message: Adding full bibliography for 7036964.cif.	7036964.cif
169856	2015-10-29	cif/ Adding structures of 7036964 via cif-deposit CGI script.	7036964.cif