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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 sumC6H16N2O3S
Chemical formula moiety(H4N1+)(C6H12NO3S-1)
Crystal systemmonoclinic
Space group H-MC 2/c
Space group Hall-C 2yc
Data collection temperature150.0

Refinement results

R Factor (Obs)0.0415
R Factor (All)0.0594
Weighted R Factor (Obs)0.0791
Weighted R Factor (All)0.091

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

Show no. of unit cells along axis:

a:


b:


c:


Enter Jmol script:


InChI:

InChI=1/C6H13NO3S.H3N/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);1H3

SMILES:

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