Dimethylammonium bis(3-oxidonaphthalene-2-carboxylato)borate hemihydrate

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2008/01-00

Article (via DOI): 10.1107/S1600536807066810
Compound Class:organic
Date Recorded:2007-11-28

Contact Author: Dr Mustafa TOMBUL
e-mail: mustafatombul38@gmail.com

Data collection parameters

Chemical formula sum
Chemical formula moiety(C2H8N1+)(C22H12BO6-1)(H2O)0.5
Crystal systemmonoclinic
Space group H-MC 2/c
Space group Hall-C 2yc
Data collection temperature303.0

Refinement results

R Factor (Obs)0.0928
R Factor (All)0.2506
Weighted R Factor (Obs)0.1044
Weighted R Factor (All)0.1521

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/C22H12BO6.C2H7N.H2O/c24-21-17-9-13-5-1-3-7-15(13)11-19(17)26-23(28-21)27-20-12-16-8-4-2-6-14(16)10-18(20)22(25)29-23;1-3-2;/h1-12H;3H,1-2H3;1H2/q-1;;/p+1

SMILES:

[H]C=4C([H])=C([H])C5=C([H])C=6C(=O)O[B-]1(OC(=O)C2=C([H])C3=C([H])C([H])=C([H])C([H])=C3(C([H])=C2(O1)))(OC=6(C([H])=C5(C=4([H])))).[H]C([H])([H])[N+]([H])([H])C([H])([H])[H].[H]O[H]