# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-07-25T11:16:26+02:00
# 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 'Faraday discussions') AND volume = 220 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
"1556940","7.7583","0.0003","9.5204","0.0004","11.4421","0.0004","70.673","0.002","88.342","0.003","84.629","0.003","794.01","0.05","173","2","173","","","","","","","","","4","P -1","-P 1","2","","","","- C18 H19 N3 Ti -","- C18 H19 N3 Ti -","- C36 H38 N6 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0734","0.0613","","","0.1524","0.16","","","","","","1.025","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556941","15.2024","0.0018","15.2024","0.0018","7.9195","0.0013","90","","90","","90","","1830.3","0.4","173","2","173.02","","","","","","","","","4","P -4 21 c","P -4 2n","114","","","","- C40 H52 O4 Ti -","- C40 H52 O4 Ti -","- C80 H104 O8 Ti2 -","2","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0799","0.0515","","","0.0995","0.1263","","","","","","1.084","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556942","12.312","0.0003","12.312","0.0003","17.7572","0.0008","90","","90","","90","","2691.73","0.15","173","2","172.99","","","","","","","","","4","P -4 21 c","P -4 2n","114","","","","- C56 H84 O4 Ti -","- C56 H84 O4 Ti -","- C112 H168 O8 Ti2 -","2","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0397","0.035","","","0.0846","0.0868","","","","","","1.023","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556943","15.2973","0.0016","15.2973","0.0016","8.263","0.002","90","","90","","90","","1933.6","0.5","173","2","173","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C40 H48 F4 O4 Ti -","- C40 H48 F4 O4 Ti -","- C80 H96 F8 O8 Ti2 -","2","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0955","0.0756","","","0.2282","0.241","","","","","","1.147","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556944","12.9534","0.0004","21.2798","0.0005","19.3799","0.0004","90","","98.805","0.002","90","","5279","0.2","173","2","173","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C35.67 H51.5 O2.67 Ti0.67 -","- C35.6667 H51.5 O2.66667 Ti0.666667 -","- C214 H309 O16 Ti4 -","6","1.5","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.1797","0.0791","","","0.1903","0.235","","","","","","0.892","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556945","22.37","0.003","22.37","0.003","9.5963","0.0014","90","","90","","90","","4802.2","1.1","173","2","173.15","","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C44 H48 Br4 O4 Ti -","- C44 H48 Br4 O4 Ti -","- C176 H192 Br16 O16 Ti4 -","4","0.25","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","0.71073","MoKα","","0.0889","0.0557","","","0.1627","0.1847","","","","","","1.0431","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556946","9.1061","0.0003","9.1819","0.0002","25.815","0.0009","90","","93.065","0.002","90","","2155.34","0.11","173","2","173.01","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H35 Cr N3 O -","- C19 H35 Cr N3 O -","- C76 H140 Cr4 N12 O4 -","4","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0684","0.0557","","","0.1428","0.1494","","","","","","1.128","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556947","22.452","0.002","9.4744","0.0008","22.253","0.002","90","","90.71","0.001","90","","4733.3","0.7","173.15","","173.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C48.5 H70.5 O4 Ti -","- C48.5 H70.5 O4 Ti -","- C194 H282 O16 Ti4 -","4","0.5","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","0.71073","MoKα","","0.0758","0.0601","","","0.1751","0.1958","","","","","","1.0323","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556948","11.5725","0.0001","12.3899","0.0001","13.0612","0.0002","67.658","0.001","80.546","0.001","66.699","0.001","1590.67","0.03","173","2","173.01","","","","","","","","","5","P -1","-P 1","2","","","","- C30 H45 Cl3 O4 Ti -","- C30 H45 Cl3 O4 Ti -","- C60 H90 Cl6 O8 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0738","0.0509","","","0.1339","0.1479","","","","","","1.065","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556949","10.0587","0.0002","14.8851","0.0004","14.1568","0.0004","90","","90.284","0.002","90","","2119.6","0.09","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C44 H60 O8 Ti -","- C44 H60 O8 Ti -","- C88 H120 O16 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0768","0.0545","","","0.0971","0.1122","","","","","","0.987","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556950","22.059","0.0007","9.8711","0.0003","22.6307","0.0006","90","","110.609","0.002","90","","4612.4","0.2","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C44 H48 F12 O4 Ti -","- C44 H48 F12 O4 Ti -","- C176 H192 F48 O16 Ti4 -","4","0.5","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.1115","0.0885","","","0.259","0.286","","","","","","1.074","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556951","34.0256","0.0018","17.3283","0.0007","25.5196","0.0012","90","","121.054","0.002","90","","12890.1","1.1","173","2","173","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C65 H88 N3 O4 Ti2 -","- C65 H88 N3 O4 Ti2 -","- C520 H704 N24 O32 Ti16 -","8","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0902","0.0593","","","0.1602","0.1812","","","","","","1.048","","","","has coordinates","246607","2020-10-21","18:00:00",""
"1556952","9.69","0.001","9.8844","0.0013","13.151","0.002","90.518","0.007","92.411","0.005","95.161","0.004","1253.3","0.3","173","2","173","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H30 I2 O2 Ti -","- C23 H30 I2 O2 Ti -","- C46 H60 I4 O4 Ti2 -","2","1","","Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.","Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.","Faraday discussions","2019","220","0","208","230","10.1039/c9fd00033j","","","1.54178","CuKα","","0.0767","0.0521","","","0.124","0.1365","","","","","","1.026","","","","has coordinates","246607","2020-10-21","18:00:00",""