# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-22T14:27:42+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Molecular bioSystems') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1514862","7.9251","0.0004","8.3409","0.0004","11.1686","0.0006","97.746","0.003","110.719","0.003","95.6","0.003","675.77","0.06","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C30 H32 N4 O6 -","2","1","","Telpoukhovskaia, Maria A.; Patrick, Brian O.; Rodríguez-Rodríguez, Cristina; Orvig, Chris","Exploring the multifunctionality of thioflavin- and deferiprone-based molecules as acetylcholinesterase inhibitors for potential application in Alzheimer's disease.","Molecular bioSystems","2013","9","4","792","805","10.1039/c3mb25600f","","","0.71073","MoKα","","0.0552","0.0415","","","0.1079","0.1176","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514863","9.2499","0.0004","17.8481","0.0007","9.1282","0.0004","90","","115.046","0.001","90","","1365.3","0.1","100","0.2","100","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 N2 O3 -","- C16 H14 N2 O3 -","- C64 H56 N8 O12 -","4","1","","Telpoukhovskaia, Maria A.; Patrick, Brian O.; Rodríguez-Rodríguez, Cristina; Orvig, Chris","Exploring the multifunctionality of thioflavin- and deferiprone-based molecules as acetylcholinesterase inhibitors for potential application in Alzheimer's disease.","Molecular bioSystems","2013","9","4","792","805","10.1039/c3mb25600f","","","0.71073","MoKα","","0.0524","0.0378","","","0.0903","0.0985","","","","","","1.024","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514864","9.7184","0.0004","13.6885","0.0006","10.8658","0.0005","90","","106.839","0.003","90","","1383.5","0.11","90","0.1","90","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 N2 O2 S -","- C16 H14 N2 O2 S -","- C64 H56 N8 O8 S4 -","4","1","","Telpoukhovskaia, Maria A.; Patrick, Brian O.; Rodríguez-Rodríguez, Cristina; Orvig, Chris","Exploring the multifunctionality of thioflavin- and deferiprone-based molecules as acetylcholinesterase inhibitors for potential application in Alzheimer's disease.","Molecular bioSystems","2013","9","4","792","805","10.1039/c3mb25600f","","","0.71073","MoKα","","0.0536","0.0371","","","0.0847","0.095","","","","","","1.045","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514865","7.5969","0.0011","9.6007","0.0014","9.9994","0.0015","100.928","0.004","111.838","0.003","107.261","0.003","608.35","0.16","90","0.1","90","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C13 H15 N O3 -","- C13 H15 N O3 -","- C26 H30 N2 O6 -","2","1","","Telpoukhovskaia, Maria A.; Patrick, Brian O.; Rodríguez-Rodríguez, Cristina; Orvig, Chris","Exploring the multifunctionality of thioflavin- and deferiprone-based molecules as acetylcholinesterase inhibitors for potential application in Alzheimer's disease.","Molecular bioSystems","2013","9","4","792","805","10.1039/c3mb25600f","","","0.71073","MoKα","","0.0749","0.0502","","","0.1314","0.1473","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515904","8.9629","0.001","9.0475","0.0011","10.4647","0.0012","111.391","0.002","90.22","0.002","91.569","0.002","789.76","0.16","200","2","200","2","","","","","","","","5","P -1","-P 1","2","3a in manuscript","4-(2-pyridinyl)-7-(4-methoxy)-2,1,3-benzothiazole","","- C20 H13 N3 O S -","- C20 H13 N3 O S -","- C40 H26 N6 O2 S2 -","2","1","","Neto, Brenno A. D.; Lapis, Alexandre A. M.; Mancilha, Fabiana S.; Batista, Jr, Eraldo L; Netz, Paulo A.; Rominger, Frank; Basso, Luiz A.; Santos, Diógenes S; Dupont, Jaïrton","On the selective detection of duplex deoxyribonucleic acids by 2,1,3-benzothiadiazole fluorophores.","Molecular bioSystems","2010","6","6","967","975","10.1039/b919155k","","","0.71073","MoKα","","0.0511","0.0418","","","0.1062","0.1121","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515905","7.491","0.0001","16.4275","0.0003","21.0326","0.0003","107.378","0.001","96.119","0.001","97.804","0.001","2417.4","0.07","200","2","200","2","","","","","","","","5","P -1","-P 1","2","3b in manuscript","4-(3-pyridinyl)-7-(4-methoxy)-2,1,3-benzothiazole","","- C20 H13 N3 O S -","- C20 H13 N3 O S -","- C120 H78 N18 O6 S6 -","6","3","","Neto, Brenno A. D.; Lapis, Alexandre A. M.; Mancilha, Fabiana S.; Batista, Jr, Eraldo L; Netz, Paulo A.; Rominger, Frank; Basso, Luiz A.; Santos, Diógenes S; Dupont, Jaïrton","On the selective detection of duplex deoxyribonucleic acids by 2,1,3-benzothiadiazole fluorophores.","Molecular bioSystems","2010","6","6","967","975","10.1039/b919155k","","","0.71073","MoKα","","0.0974","0.0506","","","0.1201","0.144","","","","","","1.006","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515999","9.356","0.002","10.965","0.002","12.863","0.003","75.982","0.007","74.937","0.007","78.025","0.007","1221.5","0.4","123.1","","","","","","","","","","","7","P 1","P 1","1","","","","- C61 H48 Cl Fe O3 P2 Rh -","- C61 H48 Cl Fe O3 P2 Rh -","- C61 H48 Cl Fe O3 P2 Rh -","1","1","","Tanaka, Kenichi; Kinbara, Kazushi","Toward autonomously operating molecular machines driven by transition-metal catalyst.","Molecular bioSystems","2008","4","6","512","514","10.1039/b801621f","","","0.7107","MoKα","","","0.0264","","","","0.0266","","","","","","1.254","","","","has coordinates","176435","2020-10-21","18:00:00",""