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Publisher: Acta Crystallographica
Journal: Section B
Year/Issue: 2007/03-00

Article (via DOI): 10.1107/S0108768107013961
Compound Class:organic
Date Recorded:2007-01-20

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Data collection parameters

Chemical formula sumC18H40N2O3S
Chemical formula moiety(C12H28N1+)(C6H12NO3S-1)
Crystal systemmonoclinic
Space group H-MP 21/n
Space group Hall-P 2yn
Data collection temperature150.0

Refinement results

R Factor (Obs)0.0414
R Factor (All)0.0615
Weighted R Factor (Obs)0.1152
Weighted R Factor (All)0.1314

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

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b:


c:


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InChI:

InChI=1/C12H28N.C6H13NO3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;8-11(9,10)7-6-4-2-1-3-5-6/h5-12H2,1-4H3;6-7H,1-5H2,(H,8,9,10)/q+1;/p-1

SMILES:

[H]N(C1([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])([H])))S(=O)(=O)[O-].[H]C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]