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Publisher: The American Chemical Society
Journal: Crystal Growth and Design
Year/Issue: 2006/1

Article (via DOI): 10.1021/cg050086d
Compound Class:organic
Date Recorded:

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Data collection parameters

Chemical formula sum C 6H 10Cl 2N 2O 4
Chemical formula moiety C 6H 10Cl 2N 2O 4
Crystal system triclinic
Space group H-M P -1
Space group Hall -P 1
Data collection temperature 296.1

Refinement results

R Factor (Obs) 0.047
R Factor (All)
Weighted R Factor (Obs)
Weighted R Factor (All) 0.057

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML

Validation

CheckCIF

Images

Ellipsoid

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InChI:

InChI=1/C6H8N2O4.ClH/c7- 1- 3(9)5(11)2(8)6(12)4(1)10;/h9- 12H,7- 8H2;1H/p+1

SMILES:

[Cl-].[H]OC=1C(O[H]) =C(C(O[H]) =C(O[H]) C=1[N+]([H]) ([H]) [H]) [N+]([H]) ([H]) [H]