# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-30T16:44:24+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 'Energy & Environmental Science') AND volume = 15 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
"1564845","26.5046","0.001","23.0448","0.0011","31.2654","0.0018","90","","107.646","0.005","90","","18198.1","1.6","99.97","0.12","99.97","0.12","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C90 H102 Cl2 F2 N8 O2 S5 -","- C90 H102 Cl2 F2 N8 O2 S5 -","- C720 H816 Cl16 F16 N64 O16 S40 -","8","1","","Wang, Lai; An, Qiaoshi; Yan, Lu; Bai, Hai-Rui; Jiang, Mengyun; Mahmood, Asif; Yang, Can; Zhi, Hongfu; Wang, Jin-Liang","Non-fullerene acceptors with hetero-dihalogenated terminals induce significant difference in single crystallography and enable binary organic solar cells with 17.5% efficiency","Energy & Environmental Science","2022","15","1","320","333","10.1039/D1EE01832A","","x-ray","1.54184","CuKα","","0.214","0.1481","","","0.3777","0.4448","","","","","","1.022","","","","has coordinates,has disorder","272701","2022-02-04","19:50:41",""
"1564846","26.7059","0.0007","23.0515","0.0007","31.3331","0.0011","90","","107.898","0.003","90","","18355.5","1","169.99","0.12","169.99","0.12","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C90 H102 Br2 F2 N8 O2 S5 -","- C90 H102 Br2 F2 N8 O2 S5 -","- C720 H816 Br16 F16 N64 O16 S40 -","8","1","","Wang, Lai; An, Qiaoshi; Yan, Lu; Bai, Hai-Rui; Jiang, Mengyun; Mahmood, Asif; Yang, Can; Zhi, Hongfu; Wang, Jin-Liang","Non-fullerene acceptors with hetero-dihalogenated terminals induce significant difference in single crystallography and enable binary organic solar cells with 17.5% efficiency","Energy & Environmental Science","2022","15","1","320","333","10.1039/D1EE01832A","","x-ray","1.54184","CuKα","","0.1987","0.1623","","","0.4128","0.4474","","","","","","1.063","","","","has coordinates,has disorder","272701","2022-02-04","19:50:41",""
"1564847","16.0896","0.0006","17.7032","0.0004","17.9514","0.0005","107.551","0.002","114.327","0.003","90.288","0.002","4392.9","0.3","100","0.1","100","0.1","","","","","","","","7","P -1","-P 1","2","","","","- C90 H102 Br2 Cl2 N8 O2 S5 -","- C90 H102 Br2 Cl2 N8 O2 S5 -","- C180 H204 Br4 Cl4 N16 O4 S10 -","2","1","","Wang, Lai; An, Qiaoshi; Yan, Lu; Bai, Hai-Rui; Jiang, Mengyun; Mahmood, Asif; Yang, Can; Zhi, Hongfu; Wang, Jin-Liang","Non-fullerene acceptors with hetero-dihalogenated terminals induce significant difference in single crystallography and enable binary organic solar cells with 17.5% efficiency","Energy & Environmental Science","2022","15","1","320","333","10.1039/D1EE01832A","","x-ray","1.54184","CuKα","","0.1553","0.1141","","","0.2918","0.3188","","","","","","0.89","","","","has coordinates,has disorder","272701","2022-02-04","19:50:41",""
"1565981","16.0665","0.0019","17.2536","0.001","17.4364","0.001","111.025","0.006","94.188","0.007","96.672","0.008","4446.7","0.7","100.01","0.1","100.01","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C100 H108 F6 N8 O2 S5 -","- C100 H108 F6 N8 O2 S5 -","- C200 H216 F12 N16 O4 S10 -","2","1","","Li, Guoping; Feng, Liang-Wen; Mukherjee, Subhrangsu; Jones, Leighton O.; Jacobberger, Robert M.; Huang, Wei; Young, Ryan M.; Pankow, Robert M.; Zhu, Weigang; Lu, Norman; Kohlstedt, Kevin L.; Sangwan, Vinod K.; Wasielewski, Michael R.; Hersam, Mark C.; Schatz, George C.; DeLongchamp, Dean M.; Facchetti, Antonio; Marks, Tobin J.","Non-fullerene acceptors with direct and indirect hexa-fluorination afford >17% efficiency in polymer solar cells","Energy & Environmental Science","2022","15","2","645","659","10.1039/D1EE03225A","","x-ray","1.54184","CuKα","","0.2145","0.1329","","","0.3599","0.405","","","","","","1.369","","","","has coordinates,has disorder","273375","2022-03-04","22:16:17",""
"1565982","24.0563","0.0004","25.5964","0.0004","43.2943","0.0007","90","","93.25","0.001","90","","26615.8","0.7","99.99","0.1","99.99","0.1","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C98 H102 F6 N8 O2 S5 -","- C98 H102 F6 N8 O2 S5 -","- C980 H1020 F60 N80 O20 S50 -","10","2.5","","Li, Guoping; Feng, Liang-Wen; Mukherjee, Subhrangsu; Jones, Leighton O.; Jacobberger, Robert M.; Huang, Wei; Young, Ryan M.; Pankow, Robert M.; Zhu, Weigang; Lu, Norman; Kohlstedt, Kevin L.; Sangwan, Vinod K.; Wasielewski, Michael R.; Hersam, Mark C.; Schatz, George C.; DeLongchamp, Dean M.; Facchetti, Antonio; Marks, Tobin J.","Non-fullerene acceptors with direct and indirect hexa-fluorination afford >17% efficiency in polymer solar cells","Energy & Environmental Science","2022","15","2","645","659","10.1039/D1EE03225A","","x-ray","1.54184","CuKα","","0.2087","0.1694","","","0.4542","0.4809","","","","","","1.783","","","","has coordinates,has disorder","273375","2022-03-04","22:16:17",""
"1566632","14.2538","0.0006","17.1903","0.0007","17.3592","0.0007","79.038","0.002","72.546","0.002","68.828","0.002","3767.7","0.3","150","2","150","","","","","","","","","4","P -1","-P 1","2","","TBPC-611","","- C78 H78 N6 O3 -","- C78 H78 N6 O3 -","- C156 H156 N12 O6 -","2","1","","Fang, Lingyi; Zhang, Yuyan; Ren, Ming; Xie, Xinrui; Li, Tianyu; Yuan, Yi; Zhang, Jing; Wang, Peng","A triple helicene based molecular semiconductor characteristic of a fully fused conjugated backbone for perovskite solar cells","Energy & Environmental Science","2022","15","4","1630","1637","10.1039/D1EE02843J","","","1.34138","GaKα","","0.1545","0.0949","","","0.2951","0.3382","","","","","","1.13","","","","has coordinates,has disorder","274981","2022-05-05","20:35:51",""
"1566850","6.4503","0.0002","15.415","0.0005","22.904","0.0008","90","","90","","90","","2277.38","0.13","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C3 H18 Al F9 O18 S3 -","- C3 H18 Al F9 O18 S3 -","- C12 H72 Al4 F36 O72 S12 -","4","1","","Pastel, Glenn R.; Chen, Ying; Pollard, Travis P.; Schroeder, Marshall A.; Bowden, Mark E.; Zheng, Allen; Hahn, Nathan T.; Ma, Lin; Murugesan, Vijayakumar; Ho, Janet; Garaga, Mounesha; Borodin, Oleg; Mueller, Karl; Greenbaum, Steven; Xu, Kang","A sobering examination of the feasibility of aqueous aluminum batteries","Energy & Environmental Science","2022","15","6","2460","2469","10.1039/D2EE00134A","","","0.71073","MoKα","","0.0677","0.0563","","","0.1304","0.1422","","","","","","1.0159","","","","has coordinates","276623","2022-07-06","08:11:57",""
"1567342","15.4157","0.0017","17.5066","0.0017","19.617","0.002","95.374","0.006","102.99","0.007","104.699","0.006","4925.7","0.9","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C104 H120 Cl6 N8 O2 S4 -","- C104 H120 Cl6 N8 O2 S4 -","- C208 H240 Cl12 N16 O4 S8 -","2","1","","Zou, Yalu; Chen, Hongbin; Bi, Xingqi; Xu, Xiaoyun; Wang, Hebin; Lin, Menglu; Ma, Zaifei; Zhang, Mingtao; Li, Chenxi; Wan, Xiangjian; Long, Guankui; Zhaoyang, Yao; Chen, Yongsheng","Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells","Energy & Environmental Science","2022","15","8","3519","3533","10.1039/D2EE01340A","","","1.34139","GaKα","","0.284","0.1337","","","0.2936","0.3449","","","","","","1.346","","","","has coordinates,has disorder","277666","2022-09-06","10:03:26",""
"1567343","17.222","0.004","59.388","0.013","19.162","0.005","90","","98.29","0.012","90","","19394","8","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C104 H120 F6 N8 O2 S4 -","- C104 H120 F6 N8 O2 S4 -","- C832 H960 F48 N64 O16 S32 -","8","2","","Zou, Yalu; Chen, Hongbin; Bi, Xingqi; Xu, Xiaoyun; Wang, Hebin; Lin, Menglu; Ma, Zaifei; Zhang, Mingtao; Li, Chenxi; Wan, Xiangjian; Long, Guankui; Zhaoyang, Yao; Chen, Yongsheng","Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells","Energy & Environmental Science","2022","15","8","3519","3533","10.1039/D2EE01340A","","","1.34139","GaKα","","0.2766","0.1929","","","0.3973","0.4267","","","","","","1.029","","","","has coordinates","277666","2022-09-06","10:03:37",""
"1567344","41.303","0.004","41.303","0.004","32.517","0.004","90","","90","","120","","48040","9","173","","173","","","","","","","","","7","R 3 c :H","R 3 -2""c","161","","","","- C104 H120 Cl4 F2 N8 O2 S4 -","- C104 H120 Cl4 F2 N8 O2 S4 -","- C1872 H2160 Cl72 F36 N144 O36 S72 -","18","1","","Zou, Yalu; Chen, Hongbin; Bi, Xingqi; Xu, Xiaoyun; Wang, Hebin; Lin, Menglu; Ma, Zaifei; Zhang, Mingtao; Li, Chenxi; Wan, Xiangjian; Long, Guankui; Zhaoyang, Yao; Chen, Yongsheng","Peripheral halogenation engineering controls molecular stacking to enable highly efficient organic solar cells","Energy & Environmental Science","2022","15","8","3519","3533","10.1039/D2EE01340A","","x-ray","1.34139","GaKα","","0.1728","0.0932","","","0.2468","0.3145","","","","","","0.93","","","","has coordinates","277666","2022-09-06","10:03:40",""
"1567503","8.1943","0.0004","21.1329","0.0009","16.5436","0.0006","90","","90","","90","","2864.8","0.2","223","2","223","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C26 H22 Cl2 N8 O8 Ru -","- C26 H22 Cl2 N8 O8 Ru -","- C104 H88 Cl8 N32 O32 Ru4 -","4","0.5","","Pokhrel, Indira; Reddy, Guda Dinneswara; Kwon, Taejin; Choi, Eungyeong; Chun, Yu Sung; Lee, Sang Tak; Sung, Bong June; Lee, Duck Hyung; Bin Oh, Han; Yoon, Kyung Byung","Insights into the directions to increase turnover frequency and turnover number during photochemical water oxidation with molecular Ru catalysts","Energy & Environmental Science","2022","15","10","4259","4288","10.1039/D2EE01128J","","","0.71073","MoKα","","0.0732","0.0622","","","0.1665","0.2083","","","","","","1.129","","","","has coordinates","278984","2022-11-07","05:24:27",""
"1567504","17.8962","0.0005","10.2796","0.0003","15.9597","0.0005","90","","90.899","0.001","90","","2935.68","0.15","223","2","223","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H24 Cl2 N10 O8 Ru -","- C24 H24 Cl2 N10 O8 Ru -","- C96 H96 Cl8 N40 O32 Ru4 -","4","0.5","","Pokhrel, Indira; Reddy, Guda Dinneswara; Kwon, Taejin; Choi, Eungyeong; Chun, Yu Sung; Lee, Sang Tak; Sung, Bong June; Lee, Duck Hyung; Bin Oh, Han; Yoon, Kyung Byung","Insights into the directions to increase turnover frequency and turnover number during photochemical water oxidation with molecular Ru catalysts","Energy & Environmental Science","2022","15","10","4259","4288","10.1039/D2EE01128J","","","0.71073","MoKα","","0.0413","0.0366","","","0.1199","0.1283","","","","","","1.141","","","","has coordinates","278984","2022-11-07","05:24:28",""
"1567505","8.2606","0.0004","10.798","0.0005","20.5518","0.001","77.5866","0.0017","84.0528","0.0019","84.8406","0.0018","1776.36","0.15","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C30 H29 F12 N9 P2 Ru -","- C30 H29 F12 N9 P2 Ru -","- C60 H58 F24 N18 P4 Ru2 -","2","1","","Pokhrel, Indira; Reddy, Guda Dinneswara; Kwon, Taejin; Choi, Eungyeong; Chun, Yu Sung; Lee, Sang Tak; Sung, Bong June; Lee, Duck Hyung; Bin Oh, Han; Yoon, Kyung Byung","Insights into the directions to increase turnover frequency and turnover number during photochemical water oxidation with molecular Ru catalysts","Energy & Environmental Science","2022","15","10","4259","4288","10.1039/D2EE01128J","","","0.71073","MoKα","","0.0549","0.0383","","","0.0796","0.0875","","","","","","1.066","","","","has coordinates,has disorder","278984","2022-11-07","05:24:28",""
"1567669","23.7933","0.0013","57.27","0.003","13.4957","0.0007","90","","109.688","0.002","90","","17314.8","1.6","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C74 H44 F4 N8 O3 S5 -","- C74 H40 F4 N8 O3 S5 -","- C592 H320 F32 N64 O24 S40 -","8","1","","Luo, Zhenghui; Gao, Yuan; Lai, Hanjian; Li, Yuxiang; Wu, Ziang; Chen, Zhanxiang; Sun, Rui; Ren, Jiaqi; Zhang, Cai’e; He, Feng; Woo, HanYoung; Min, Jie; Yang, Chuluo","Asymmetric side-chain substitution enables a 3D network acceptor with hydrogen bond assisted crystal packing and enhanced electronic coupling for efficient organic solar cells","Energy & Environmental Science","2022","15","11","4601","4611","10.1039/D2EE01848A","","","1.54178","CuKα","","0.1304","0.1201","","","0.3265","0.3405","","","","","","1.066","","","","has coordinates","280173","2023-01-06","09:40:00",""
"1567670","13.457","0.002","23.14","0.004","30.127","0.005","70.475","0.007","86.756","0.007","80.476","0.007","8720","2","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C58 H44 F0.5 N16 O4.5 S5 -","- C60.5 H10 F4 N8 O2 S5 -","- C242 H40 F16 N32 O8 S20 -","4","2","","Luo, Zhenghui; Gao, Yuan; Lai, Hanjian; Li, Yuxiang; Wu, Ziang; Chen, Zhanxiang; Sun, Rui; Ren, Jiaqi; Zhang, Cai’e; He, Feng; Woo, HanYoung; Min, Jie; Yang, Chuluo","Asymmetric side-chain substitution enables a 3D network acceptor with hydrogen bond assisted crystal packing and enhanced electronic coupling for efficient organic solar cells","Energy & Environmental Science","2022","15","11","4601","4611","10.1039/D2EE01848A","","","1.54178","CuKα","","0.2085","0.1764","","","0.4153","0.448","","","","","","0.899","","","","has coordinates","280173","2023-01-06","09:40:00",""