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Ethanol-2-ammonium toluene-4-sulphonate

Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.

Data Collection: Samantha K. Calleara

Structure Determination: Samantha K. Calleara.

University of Southamptona

C9H15NO4S

InChI=1/C7H8O3S.C2H8NO/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);4H,1-2H2,3H3

Identification Number:10.5258/ecrystals/570
Date Created:07 August 2008
Deposited On:14 Apr 2009 20:39
Deposited By:Dr Samantha K Callear

Data collection parameters

Chemical formulaC9 H15 N O4 S
Crystal morphologyShard
Crystal systemmonoclinic
Space group symbolP21/c
Cell length a13.730(2)
Cell length b5.8676(6)
Cell length c15.418(2)
Cell angle alpha90.00
Cell angle beta115.604(6)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.1002
R Factor (All)0.1504
Weighted R Factor (Obs)0.1562
Weighted R Factor (All)0.1711

Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/570)
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