# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-04T00:35:17+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 = 16 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
"1568456","8.7612","0.0011","13.2409","0.0016","17.624","0.002","93.211","0.006","98.646","0.006","97.221","0.006","1999.4","0.4","100","2","100","","","","","","","","","6","P -1","-P 1","2","","ITIC-Th","","- C88 H78 Br4 N4 O2 S8 -","- C88 H78 Br4 N4 O2 S8 -","- C88 H78 Br4 N4 O2 S8 -","1","0.5","","Zhu, Weigang; Li, Guoping; Mukherjee, Subhrangsu; Powers-Riggs, Natalia E.; Jones, Leighton O.; Gann, Eliot; Kline, R. Joseph; Herzing, Andrew; Logsdon, Jenna L.; Flagg, Lucas; Stern, Charlotte L.; Young, Ryan M.; Kohlstedt, Kevin L.; Schatz, George C.; DeLongchamp, Dean M.; Wasielewski, Michael R.; Melkonyan, Ferdinand S.; Facchetti, Antonio; Marks, Tobin J.","Quantitative relationships between film morphology, charge carrier dynamics, and photovoltaic performance in bulk-heterojunction binary vs. ternary acceptor blends","Energy & Environmental Science","2023","16","3","1234","1250","10.1039/D2EE03883H","","","1.54178","CuKα","","0.041","0.0375","","","0.1002","0.1024","","","","","","1.05","","","","has coordinates","282340","2023-04-04","10:18:59",""
"1568932","27.159","0.0012","21.1739","0.0009","23.6358","0.001","90","","95.848","0.004","90","","13521.3","1","150","2","150","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- H76 Li14 Na O148 P5 W30 -","- Na O125.6 P5 W30 -","- Na4 O502.4 P20 W120 -","4","0.5","","Zhao, Tingting; Bell, Nicola L.; Chisholm, Greig; Kandasamy, Balamurugan; Long, De-Liang; Cronin, Leroy","Aqueous solutions of super reduced polyoxotungstates as electron storage systems.","Energy & environmental science","2023","16","6","2603","2610","10.1039/d3ee00569k","","","0.71073","MoKα","","0.0908","0.0809","","","0.2189","0.2268","","","","","","1.063","","","","has coordinates","284925","2023-07-05","10:21:54",""
"1569354","24.3943","0.0008","14.1219","0.0004","29.0635","0.0008","90","","103.837","0.003","90","","9721.6","0.5","180","0.1","180","0.1","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","Qx-m-4F","","- C104 H110 F6 N8 O2 S4 -","- C105 H111 Cl3 F6 N8 O2 S4 -","- C420 H444 Cl12 F24 N32 O8 S16 -","4","1","","Xie, Meiling; Shi, Yanan; Zhu, Lingyun; Zhang, Jianqi; Cheng, Qian; Zhang, Hao; Yan, Yangjun; Zhu, Mingquan; Zhou, Huiqiong; Lu, Kun; Wei, Zhixiang","Selective halogenation of central and end-units of nonfullerene acceptors enables enhanced molecular packing and photovoltaic performance","Energy & Environmental Science","2023","16","8","3543","3551","10.1039/D3EE01333B","","x-ray","0.71073","MoKα","","0.1044","0.0812","","","0.2083","0.2236","","","","","","1.061","","","","has coordinates,has disorder","286128","2023-09-05","19:53:10",""
"1569355","22.0344","0.0004","27.1704","0.0004","38.5671","0.0007","90","","98.0928","0.0017","90","","22859.5","0.7","180","0.1","180","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Qx-o-4F","","- C104 H110 F6 N8 O2 S4 -","- C105.154 H111.154 Cl3.462 F6 N8 O2 S4 -","- C841.232 H889.232 Cl27.696 F48 N64 O16 S32 -","8","2","","Xie, Meiling; Shi, Yanan; Zhu, Lingyun; Zhang, Jianqi; Cheng, Qian; Zhang, Hao; Yan, Yangjun; Zhu, Mingquan; Zhou, Huiqiong; Lu, Kun; Wei, Zhixiang","Selective halogenation of central and end-units of nonfullerene acceptors enables enhanced molecular packing and photovoltaic performance","Energy & Environmental Science","2023","16","8","3543","3551","10.1039/D3EE01333B","","x-ray","0.71073","MoKα","","0.1246","0.1023","","","0.2314","0.243","","","","","","1.088","","","","has coordinates,has disorder","286128","2023-09-05","19:53:11",""
"1569909","19.8544","0.0009","19.8544","0.0009","16.6635","0.0011","90","","90","","120","","5688.7","0.5","170","","170","","","","","","","","","3","P -3","-P 3","147","","","","- C39 H27 N3 -","- C39 H27 N3 -","- C312 H216 N24 -","8","1.33333","","Fang, Lingyi; Zhang, Yuyan; Cai, Yaohang; Zhang, Jing; Wei, Yuefang; Yuan, Yi; Wang, Peng","Solution-processable organic semiconductors with over 220 °C glass transition temperature: manipulating morphology using a helical polycyclic heteroaromatic motif","Energy & Environmental Science","2023","16","11","5231","5242","10.1039/D3EE02601A","","","1.34139","GaKα","","0.151","0.0927","","","0.2314","0.263","","","","","","1.024","","","","has coordinates","288812","2024-01-06","08:18:03",""
"1569910","18.0704","0.0006","18.0704","0.0006","16.2498","0.0007","90","","90","","120","","4595.3","0.3","170","","170","","","","","","","","","3","R -3 :H","-R 3","148","","","","- C39 H27 N3 -","- C39 H27 N3 -","- C234 H162 N18 -","6","0.333333","","Fang, Lingyi; Zhang, Yuyan; Cai, Yaohang; Zhang, Jing; Wei, Yuefang; Yuan, Yi; Wang, Peng","Solution-processable organic semiconductors with over 220 °C glass transition temperature: manipulating morphology using a helical polycyclic heteroaromatic motif","Energy & Environmental Science","2023","16","11","5231","5242","10.1039/D3EE02601A","","","0.71073","MoKα","","0.0575","0.0469","","","0.1229","0.1302","","","","","","1.058","","","","has coordinates","288812","2024-01-06","08:18:04",""
"1569911","13.117","0.0003","53.4561","0.0012","12.9832","0.0003","90","","113.512","0.001","90","","8347.8","0.3","170","2","170","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C54 H57 N3 -","- C54 H57 N3 -","- C432 H456 N24 -","8","2","","Fang, Lingyi; Zhang, Yuyan; Cai, Yaohang; Zhang, Jing; Wei, Yuefang; Yuan, Yi; Wang, Peng","Solution-processable organic semiconductors with over 220 °C glass transition temperature: manipulating morphology using a helical polycyclic heteroaromatic motif","Energy & Environmental Science","2023","16","11","5231","5242","10.1039/D3EE02601A","","","0.71073","MoKα","","0.1043","0.0815","","","0.2194","0.2416","","","","","","1.021","","","","has coordinates,has disorder","288812","2024-01-06","08:18:04",""
"1570145","8.7351","0.0007","19.5191","0.0017","26.799","0.002","90","","97.543","0.008","90","","4529.7","0.6","150","2","150","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C112 H72 Cl4 N4 O2 S4 -","- C98 H58 Cl4 N4 O2 S4 -","- C196 H116 Cl8 N8 O4 S8 -","2","0.5","","Lai, Hanjian; Chen, Hui; Chen, Zi-Yi; Lang, Yongwen; Zhu, Yulin; Zhang, Shi-Tong; Lai, Xue; Tan, Pu; Zhang, Yuanzhu; Yang, Bing; Li, Gang; He, Feng","Exploring the significance of packing modes and 3D framework sizes and utilizing three chlorine-mediated acceptors and the “like dissolves like” approach for achieving an efficiency over 19%","Energy & Environmental Science","2023","16","12","5944","5955","10.1039/D3EE01690K","","","1.54184","CuKα","","0.3004","0.162","","","0.3196","0.4253","","","","","","0.867","","","","has coordinates","288813","2024-01-06","08:18:38",""
"1570146","24.082","0.002","57.855","0.006","13.8091","0.0011","90","","104.745","0.004","90","","18606","3","100","","103","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C62.5 H28 Br Cl4 N8 O3 S5 -","- C62.5 H28 Br Cl4 N8 O3 S5 -","- C500 H224 Br8 Cl32 N64 O24 S40 -","8","1","","Lai, Hanjian; Chen, Hui; Chen, Zi-Yi; Lang, Yongwen; Zhu, Yulin; Zhang, Shi-Tong; Lai, Xue; Tan, Pu; Zhang, Yuanzhu; Yang, Bing; Li, Gang; He, Feng","Exploring the significance of packing modes and 3D framework sizes and utilizing three chlorine-mediated acceptors and the “like dissolves like” approach for achieving an efficiency over 19%","Energy & Environmental Science","2023","16","12","5944","5955","10.1039/D3EE01690K","","","1.54178","CuKα","","0.2127","0.1834","","","0.4215","0.4439","","","","","","0.888","","","","has coordinates","288813","2024-01-06","08:18:44",""
"1570147","26.6758","0.0017","22.3323","0.0015","29.799","0.002","90","","105.664","0.003","90","","17093","2","102","2","102","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C62 H28 Cl4 N8 O2 S5 -","- C62 H28 Cl4 N8 O2 S5 -","- C496 H224 Cl32 N64 O16 S40 -","8","1","","Lai, Hanjian; Chen, Hui; Chen, Zi-Yi; Lang, Yongwen; Zhu, Yulin; Zhang, Shi-Tong; Lai, Xue; Tan, Pu; Zhang, Yuanzhu; Yang, Bing; Li, Gang; He, Feng","Exploring the significance of packing modes and 3D framework sizes and utilizing three chlorine-mediated acceptors and the “like dissolves like” approach for achieving an efficiency over 19%","Energy & Environmental Science","2023","16","12","5944","5955","10.1039/D3EE01690K","","","1.54178","CuKα","","0.1593","0.1394","","","0.3733","0.3904","","","","","","1.06","","","","has coordinates","288813","2024-01-06","08:18:55",""
"1570148","11.4138","0.0019","18.519","0.004","20.916","0.003","97.168","0.011","104.322","0.009","107.723","0.008","3983.3","1.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C77 H56 Cl4 N8 O3 S5 -","- C77 H56 Cl4 N8 O3 S5 -","- C154 H112 Cl8 N16 O6 S10 -","2","1","","Lai, Hanjian; Chen, Hui; Chen, Zi-Yi; Lang, Yongwen; Zhu, Yulin; Zhang, Shi-Tong; Lai, Xue; Tan, Pu; Zhang, Yuanzhu; Yang, Bing; Li, Gang; He, Feng","Exploring the significance of packing modes and 3D framework sizes and utilizing three chlorine-mediated acceptors and the “like dissolves like” approach for achieving an efficiency over 19%","Energy & Environmental Science","2023","16","12","5944","5955","10.1039/D3EE01690K","","","1.34139","GaKα","","0.194","0.1532","","","0.3562","0.3802","","","","","","0.98","","","","has coordinates","288813","2024-01-06","08:18:58",""
"1570149","24.068","0.005","59.021","0.012","13.648","0.003","90","","101.855","0.009","90","","18974","7","100","2","100","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C60.83 H25.65 Br1.67 Cl4 N8 O2 S5 -","- C59.8333 H23.6146 Br1.6666 Cl4 N8 O2 S5 -","- C478.666 H188.917 Br13.3328 Cl32 N64 O16 S40 -","8","1","","Lai, Hanjian; Chen, Hui; Chen, Zi-Yi; Lang, Yongwen; Zhu, Yulin; Zhang, Shi-Tong; Lai, Xue; Tan, Pu; Zhang, Yuanzhu; Yang, Bing; Li, Gang; He, Feng","Exploring the significance of packing modes and 3D framework sizes and utilizing three chlorine-mediated acceptors and the “like dissolves like” approach for achieving an efficiency over 19%","Energy & Environmental Science","2023","16","12","5944","5955","10.1039/D3EE01690K","","","1.34139","GaKα","","0.2202","0.1901","","","0.4027","0.4162","","","","","","0.985","","","","has coordinates,has disorder","288813","2024-01-06","08:19:09",""
"1570150","12.5553","0.0004","14.6952","0.0004","16.332","0.0005","82.201","0.001","85.712","0.001","75.234","0.001","2884.29","0.15","170","2","170","","","","","","","","","7","P -1","-P 1","2","","","","- C116 H154 F2 N2 O4 S12 Si2 -","- C116 H154 F2 N2 O4 S12 Si2 -","- C116 H154 F2 N2 O4 S12 Si2 -","1","0.5","","Xu, Tongle; Lv, Jie; Zheng, Daming; Luo, Zhenghui; Jee, Min Hun; Ran, Guangliu; Chen, Zhanxiang; Huang, Zhongyan; Ren, Jiaqi; Li, Yuxiang; Zhang, Cai’e; Hu, Hanlin; Pauporté, Thierry; Zhang, Wenkai; Woo, Han Young; Yang, Chuluo","Regulating the reorganization energy and crystal packing of small-molecule donors enables the high performance of binary all-small-molecule organic solar cells with a slow film growth rate","Energy & Environmental Science","2023","16","12","5933","5943","10.1039/D3EE02129G","","","0.71073","MoKα","","0.0641","0.0507","","","0.135","0.148","","","","","","1.01","","","","has coordinates,has disorder","288814","2024-01-06","08:19:18",""
"1570151","9.8191","0.0003","14.0215","0.0005","20.6969","0.0007","76.135","0.001","82.232","0.001","80.174","0.001","2712.64","0.16","170","","170","","","","","","","","","7","P -1","-P 1","2","","","","- C108 H140 Cl2 N2 O2 S12 Si2 -","- C108 H138 Cl2 N2 O2 S12 Si2 -","- C108 H138 Cl2 N2 O2 S12 Si2 -","1","0.5","","Xu, Tongle; Lv, Jie; Zheng, Daming; Luo, Zhenghui; Jee, Min Hun; Ran, Guangliu; Chen, Zhanxiang; Huang, Zhongyan; Ren, Jiaqi; Li, Yuxiang; Zhang, Cai’e; Hu, Hanlin; Pauporté, Thierry; Zhang, Wenkai; Woo, Han Young; Yang, Chuluo","Regulating the reorganization energy and crystal packing of small-molecule donors enables the high performance of binary all-small-molecule organic solar cells with a slow film growth rate","Energy & Environmental Science","2023","16","12","5933","5943","10.1039/D3EE02129G","","","1.34139","GaKα","","0.0542","0.0508","","","0.1466","0.1501","","","","","","1.024","","","","has coordinates,has disorder","288814","2024-01-06","08:19:18",""