Crystallography Open Database

Information card for entry 2242895

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Structure parameters

Chemical name	Sodium 1-(trimethylammonio)undecachloro-<i>closo</i>-dodecaborate sulfur dioxide
Formula	C3 H9 B12 Cl11 N Na O2 S
Calculated formula	C3 H9 B12 Cl11 N Na O2 S
SMILES	Cl[B]1234[B]567([N+](C)(C)C)[B]89%10(Cl)[B]%11%12%13(Cl)[B]%1469(Cl)[B]637(Cl)[B]3%11%14(Cl)[B]746(Cl)[B]461(Cl)[B]258(Cl)[B]%10%124(Cl)[B]%13376Cl.S(=O)=[O][Na]
Title of publication	Na^+^[Me~3~NB~12~Cl~11~]^{-^}·SO~2~: a rare example of a sodium‒SO~2~ complex
Authors of publication	Jenne, Carsten; van Lessen, Valentin
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	5
Pages of publication	607 - 610
a	9.1943 ± 0.0003 Å
b	12.9081 ± 0.0004 Å
c	19.4486 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2308.18 ± 0.12 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
214582 (current)	2019-04-10	cif/ hkl/ Adding structures of 2242895 via cif-deposit CGI script.	2242895.cif 2242895.hkl