# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-11T11:15:13+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 'Crystal Growth & Design') AND volume = 22 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
"4519269","11.1747","0.0004","7.5361","0.0003","17.8459","0.0007","90","","106.761","0.002","90","","1439.02","0.1","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C30 H53 N O3 -","- C30.006 H53.014 N1.001 O3 -","- C60.012 H106.028 N2.002 O6 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Gelation and Crystallization by Using Salts of Lithocholic Acid","Crystal Growth & Design","2021","22","1","643","652","10.1021/acs.cgd.1c01182","","x-ray","1.54178","CuKα","","0.0457","0.0445","","","0.1228","0.125","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","272073","2022-01-16","15:32:23",""
"4519270","9.6884","0.0003","7.6904","0.0002","18.3154","0.0006","90","","100.544","0.002","90","","1341.6","0.07","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H51 N O3 -","- C28 H51 N O3 -","- C56 H102 N2 O6 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Gelation and Crystallization by Using Salts of Lithocholic Acid","Crystal Growth & Design","2021","22","1","643","652","10.1021/acs.cgd.1c01182","","x-ray","1.34139","GaKα","","0.0424","0.041","","","0.1109","0.1123","","","","","","1.084","","","","has coordinates,has Fobs","272074","2022-01-16","15:32:37",""
"4519271","11.0046","0.0003","7.5468","0.0002","17.3286","0.0005","90","","107.764","0.001","90","","1370.52","0.07","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C29 H53 N O3 -","- C29 H53 N O3 -","- C58 H106 N2 O6 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Gelation and Crystallization by Using Salts of Lithocholic Acid","Crystal Growth & Design","2021","22","1","643","652","10.1021/acs.cgd.1c01182","","x-ray","1.54178","CuKα","","0.0451","0.0437","","","0.119","0.1209","","","","","","1.039","","","","has coordinates,has Fobs","272075","2022-01-16","15:32:51",""
"4519272","7.4151","0.0004","10.4713","0.0005","32.5598","0.0016","90","","90","","90","","2528.1","0.2","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C27 H49 N O3 -","- C27 H49 N O3 -","- C108 H196 N4 O12 -","4","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Gelation and Crystallization by Using Salts of Lithocholic Acid","Crystal Growth & Design","2021","22","1","643","652","10.1021/acs.cgd.1c01182","","x-ray","1.34139","GaKα","","0.0509","0.0449","","","0.1192","0.1233","","","","","","1.083","","","","has coordinates,has Fobs","272076","2022-01-16","15:33:07",""
"4519273","12.2848","0.0002","7.0415","0.0001","15.9198","0.0003","90","","109.277","0.001","90","","1299.91","0.04","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H51 N O4 -","- C27 H51 N O4 -","- C54 H102 N2 O8 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Gelation and Crystallization by Using Salts of Lithocholic Acid","Crystal Growth & Design","2021","22","1","643","652","10.1021/acs.cgd.1c01182","","x-ray","1.34139","GaKα","","0.028","0.0277","","","0.076","0.0763","","","","","","1.017","","","","has coordinates,has Fobs","272077","2022-01-16","15:33:20",""
"4519366","9.335","0.0019","5.768","0.0012","8.261","0.0016","90","","103.17","0.03","90","","433.11","0.16","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H9 N O -","- C12 H9 N O -","- C24 H18 N2 O2 -","2","0.5","","Kaltenegger, Martin; Delaive, Louis; Gali, Sai Manoj; Brocorens, Patrick; Werzer, Oliver; Riegler, Hans; Geerts, Yves Henri; Lazzaroni, Roberto; Resel, Roland; Liu, Jie","Molecular Packing of Phenoxazine: A Combined Single-Crystal/Crystal Structure Prediction Study","Crystal Growth & Design","2022","22","3","1548","1553","10.1021/acs.cgd.1c00691","","","0.7","synchrotron","","0.0587","0.0523","","","0.1518","0.1599","","","","","","1.072","","","","has coordinates,has disorder","273273","2022-03-03","22:09:36",""
"4519367","11.44","0.002","5.98","0.0012","12.43","0.003","90","","108.06","0.02","90","","808.5","0.3","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C48 H40 O8 -","- C44 H40 O8 -","- C44 H40 O8 -","1","0.25","","Hipwell, Vince M.; Zee, Chih-Te; Rodriguez, Jose; Garcia-Garibay, Miguel A.","Scale-Dependent Photosalience and Topotactic Reaction of Microcrystalline Benzylidenebutyrolactone Determined by Electron Microscopy and Electron Diffraction","Crystal Growth & Design","2022","22","3","1533","1537","10.1021/acs.cgd.1c01378","","","0.97918","","","0.1971","0.1638","","","0.4169","0.4444","","","","","","1.752","","","","has coordinates","273274","2022-03-03","22:09:59",""
"4519368","10.83","0.002","5.86","0.0012","13.42","0.003","90","","108.32","0.02","90","","808.5","0.3","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 O2 -","- C11 H10 O2 -","- C44 H40 O8 -","4","1","","Hipwell, Vince M.; Zee, Chih-Te; Rodriguez, Jose; Garcia-Garibay, Miguel A.","Scale-Dependent Photosalience and Topotactic Reaction of Microcrystalline Benzylidenebutyrolactone Determined by Electron Microscopy and Electron Diffraction","Crystal Growth & Design","2022","22","3","1533","1537","10.1021/acs.cgd.1c01378","","","0.97918","","","0.2688","0.2226","","","0.5329","0.5647","","","","","","2.211","","","","has coordinates","302124","2025-09-12","17:46:23",""
"4519427","28.0367","0.0016","7.5296","0.0004","17.7558","0.001","90","","113.99","0.003","90","","3424.5","0.3","100","","100","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C34 H64 N O8.5 -","- C34 H64 N O8.5 -","- C136 H256 N4 O34 -","4","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.54178","CuKα","","0.0651","0.0563","","","0.1396","0.1461","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","274927","2022-05-05","16:28:17",""
"4519428","13.9188","0.0002","7.9078","0.0001","14.5323","0.0002","90","","110.581","0.001","90","","1497.44","0.04","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C30 H57 N O6 -","- C30 H57 N O6 -","- C60 H114 N2 O12 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.54178","CuKα","","0.0295","0.0288","","","0.0776","0.0783","","","","","","1.027","","","","has coordinates,has Fobs","274928","2022-05-05","16:28:33",""
"4519429","13.6675","0.0003","7.5914","0.0002","16.113","0.0003","90","","97.613","0.001","90","","1657.08","0.06","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C32 H63 N O7 -","- C32 H63 N O7 -","- C64 H126 N2 O14 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.54178","CuKα","","0.0808","0.0802","","","0.223","0.2235","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","274929","2022-05-05","16:28:52",""
"4519430","10.2444","0.0002","7.6716","0.0002","18.0614","0.0004","90","","90.471","0.001","90","","1419.41","0.06","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C30 H53 N O4 -","- C30 H53 N O4 -","- C60 H106 N2 O8 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.54178","CuKα","","0.0359","0.0344","","","0.0872","0.0883","","","","","","1.052","","","","has coordinates,has Fobs","274930","2022-05-05","16:29:03",""
"4519431","11.8383","0.0002","7.727","0.0001","17.0565","0.0003","90","","104.126","0.001","90","","1513.06","0.04","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C32 H59 N O4 -","- C32 H59 N O4 -","- C64 H118 N2 O8 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.54178","CuKα","","0.0298","0.0291","","","0.0758","0.0765","","","","","","1.045","","","","has coordinates,has Fobs","274931","2022-05-05","16:29:15",""
"4519432","7.573","0.0003","11.0104","0.0004","36.2681","0.0014","90","","90","","90","","3024.1","0.2","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C30 H59 N O6 -","- C30 H59 N O6 -","- C120 H236 N4 O24 -","4","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.54178","CuKα","","0.0374","0.036","","","0.0953","0.0967","","","","","","1.069","","","","has coordinates,has Fobs","274932","2022-05-05","16:29:28",""
"4519433","12.9687","0.0014","6.8993","0.0007","14.8695","0.0015","90","","106.707","0.006","90","","1274.3","0.2","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H49 N O3 -","- C27 H49 N O3 -","- C54 H98 N2 O6 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.34139","GaKα","","0.1342","0.0748","","","0.1912","0.2374","","","","","","1.004","","","","has coordinates,has Fobs","274933","2022-05-05","16:39:22",""
"4519434","9.8247","0.0008","7.5533","0.0007","17.2646","0.0012","90","","96.125","0.005","90","","1273.87","0.18","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H49 N O3 -","- C27 H49 N O3 -","- C54 H98 N2 O6 -","2","1","","Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.","Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids","Crystal Growth & Design","2022","22","","3505","3517","10.1021/acs.cgd.2c00310","","x-ray","1.54178","CuKα","","0.0868","0.0586","","","0.1314","0.1487","","","","","","1.055","","","","has coordinates,has Fobs","274934","2022-05-05","16:39:33",""