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

Article (via DOI): 10.1107/S010876810701107X
Compound Class:organic
Date Recorded:2006-10-10

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Data collection parameters

Chemical formula sumC10H20N2O8
Chemical formula moiety(C6H15N2O21+)(C4H5O6-1)
Crystal systemmonoclinic
Space group H-MP 1 21 1
Space group HallP 2yb
Data collection temperature2983.0

Refinement results

R Factor (Obs)0.0401
R Factor (All)0.0459
Weighted R Factor (Obs)0.0879
Weighted R Factor (All)0.0902

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

The structure displayed is the major occupied structure from the crystal.

Show no. of unit cells along axis:

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b:


c:


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InChI:

InChI=1/C6H14N2O2.C4H6O6/c7-4-2-1-3-5(8)6(9)10;5-1(3(7)8)2(6)4(9)10/h5H,1-4,7-8H2,(H,9,10);1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m00/s1

SMILES:

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