[(1H-Benzimidazol-2-ylmethyl)iminodimethylene]diphosphonic acid dihydrate

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

Article (via DOI): 10.1107/S1600536806019763
Compound Class:organic
Date Recorded:2006-04-22

Contact Author: Professor Zheng, Li-Min
e-mail: lmzheng@nju.edu.cn

Data collection parameters

Chemical formula sumC10H19N3O8P2
Chemical formula moiety(C10H15N3O6P2)(H2O)2
Crystal systemmonoclinic
Space group H-MP 21/c
Space group Hall-P 2ybc
Data collection temperature298.0

Refinement results

R Factor (Obs)0.0611
R Factor (All)0.0846
Weighted R Factor (Obs)0.1524
Weighted R Factor (All)0.1614

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

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InChI:

InChI=1/C30H45N9O18P6.2H2O/c40-58(41,42)16-37(13-28-31-22-7-1-2-8-23(22)32-28)18-60(46,47)54-64-66-56-62(50,51)20-39(15-30-35-26-11-5-6-12-27(26)36-30)21-63(52,53)57-67-65-55-61(48,49)19-38(17-59(43,44)45)14-29-33-24-9-3-4-10-25(24)34-29;;/h1-12,40-41,43-44,46,48,50,52H,13-21H2,(H,31,32)(H,33,34)(H,35,36);2*1H2

SMILES:

[H]O[P+]([O-])(O[H])C([H])([H])N(C([H])([H])C2=NC=1C([H])=C([H])C([H])=C([H])C=1N2([H]))C([H])([H])[P+]([O-])(O[H])O[H][H]O[P+]([O-])(O[H])C([H])([H])N(C([H])([H])C4=NC3=C([H])C([H])=C([H])C([H])=C3N4([H]))C([H])([H])[P+]([O-])(O[H])O[H][H]O[P+]([O-])(O[H])C([H])([H])N(C([H])([H])C6=NC=5C([H])=C([H])C([H])=C([H])C=5N6([H]))C([H])([H])[P+]([O-])(O[H])O[H].[H]O[H].[H]O[H]