(Chloromethyl)triethylammonium chloride monohydrate

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2006/07-00

Article (via DOI): 10.1107/S1600536806021921
Compound Class:organic
Date Recorded:2006-06-06

Contact Author: Dr Michael Bolte
e-mail: bolte@chemie.uni-frankfurt.de

Data collection parameters

Chemical formula sumC7H19Cl2NO
Chemical formula moiety(C7H17ClN1+)(Cl-1)(H2O)
Crystal systemMonoclinic
Space group H-MP 21/n
Space group Hall-P 2yn
Data collection temperature100.0

Refinement results

R Factor (Obs)0.035
R Factor (All)0.0393
Weighted R Factor (Obs)0.1097
Weighted R Factor (All)0.1121

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

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b:


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InChI:

InChI=1/C7H17ClN.ClH.H2O/c1-4-9(5-2,6-3)7-8;;/h4-7H2,1-3H3;1H;1H2/q+1;;/p-1

SMILES:

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