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

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

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Data collection parameters

Chemical formula sumC6H12NNaO3S
Chemical formula moiety(Na1+)(C6H12NO3S-1)
Crystal systemmonoclinic
Space group H-MC 2/c
Space group Hall-C 2yc
Data collection temperature150.0

Refinement results

R Factor (Obs)0.0533
R Factor (All)0.0741
Weighted R Factor (Obs)0.1189
Weighted R Factor (All)0.1296

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:


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InChI:

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

SMILES:

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