'Hydrogen bonding in guaninium phosphite and guaninium phosphate salts'

This material is Open Knowlege

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

Article (via DOI): 10.1107/S0108768107005332
Compound Class:organic
Date Recorded:

Contact Author: Lecomte, Claude
e-mail: claude.lecomte@lcm3b.uhp-nancy.fr

Data collection parameters

Chemical formula sumC5H10N5O5P
Chemical formula moiety(C5H6N5O1+)(H2O3P-1)(H2O)
Crystal systemmonoclinic
Space group H-MP 1 21/c 1
Space group Hall-P 2ybc
Data collection temperature100.0

Refinement results

R Factor (Obs)0.043
R Factor (All)0.0434
Weighted R Factor (Obs)0.1047
Weighted R Factor (All)0.1052

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/C5H5N5O.H3O3P.H2O/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-4(2)3;/h1H,(H4,6,7,8,9,10,11);4H,(H2,1,2,3);1H2

SMILES:

[H]C=2N([H])C=1N=C(N([H])[H])N([H])C(=O)C=1[N+]=2([H]).[H]O[H].[H]OP([H])(=O)[O-]