# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-10-30T15:09:46+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 = 18 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
"1573871","27.885","0.0004","5.6072","0.0001","27.8067","0.0004","90","","111.567","0.001","90","","4043.37","0.11","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C30 H20 N2 -","- C30 H20 N2 -","- C240 H160 N16 -","8","1","","Du, Jiajun; Chen, Jinling; Ouyang, Beilin; Sun, Anxin; Tian, Congcong; Zhuang, Rongshan; Chen, Chen; Liu, Shuo; Chen, Qianwen; Li, Ziyi; Wu, Xiling; Cai, Jingyu; Zhao, Yuyang; Li, Ran; Xue, Teng; Cen, Tiantian; Zhao, Kaibo; Chen, Chun-Chao","Face-on oriented self-assembled molecules with enhanced π–π stacking for highly efficient inverted perovskite solar cells on rough FTO substrates","Energy & Environmental Science","2025","18","7","3196","3210","10.1039/D4EE05849F","","","1.54184","CuKα","","0.0446","0.0409","","","0.1525","0.1574","","","","","","1.421","","","","has coordinates","300997","2025-07-06","17:18:26",""
"1573872","6.4624","0.0005","7.3908","0.0005","13.2977","0.0011","90","","101.493","0.008","90","","622.39","0.08","300","2","300","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C18 H13 N -","- C18 H13 N -","- C36 H26 N2 -","2","1","","Du, Jiajun; Chen, Jinling; Ouyang, Beilin; Sun, Anxin; Tian, Congcong; Zhuang, Rongshan; Chen, Chen; Liu, Shuo; Chen, Qianwen; Li, Ziyi; Wu, Xiling; Cai, Jingyu; Zhao, Yuyang; Li, Ran; Xue, Teng; Cen, Tiantian; Zhao, Kaibo; Chen, Chun-Chao","Face-on oriented self-assembled molecules with enhanced π–π stacking for highly efficient inverted perovskite solar cells on rough FTO substrates","Energy & Environmental Science","2025","18","7","3196","3210","10.1039/D4EE05849F","","","1.54184","CuKα","","0.0498","0.0404","","","0.105","0.1293","","","","","","1.003","","","","has coordinates","300997","2025-07-06","17:18:27",""
"1574095","10.5853","0.0018","21.091","0.004","23.544","0.005","69.159","0.015","81.645","0.013","89.253","0.014","4856","1.7","223","","223","","","","","","","","","6","P -1","-P 1","2","","CD-1","","- C99 H107 Cl7 N8 O4 S4 -","- C96 H98 Cl4 N8 O2 S4 -","- C192 H196 Cl8 N16 O4 S8 -","2","1","","Duan, Tainan; Wang, Jia; Zuo, Xiaochan; Zhong, Yanyi; Long, Yuhong; Wang, Peiran; Tu, Kaihuai; Zhong, Cheng; Zhang, Jiangbin; Rakitin, Oleg A.; Yao, Zhaoyang; Wan, Xiangjian; Zhao, Yan; Kan, Bin; Chen, Yongsheng","“Head surgery” of polycyclic o-quinones with cyanated aromatic rings towards high electron mobility acceptors enables 19.6% efficiency in additive-free binary organic solar cells","Energy & Environmental Science","2025","18","8","3773","3783","10.1039/D5EE00031A","","x-ray","1.54178","CuKα","","0.1436","0.1078","","","0.3004","0.3403","","","","","","1.198","","","","has coordinates","300996","2025-07-06","17:18:16",""
"1574096","29.131","0.005","22.225","0.004","14.008","0.002","90","","111.957","0.011","90","","8411","2","223","","223","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","CD-2","","- C90 H94 Cl4 N8 O2 S5 -","- C90 H94 Cl4 N8 O2 S5 -","- C360 H376 Cl16 N32 O8 S20 -","4","0.5","","Duan, Tainan; Wang, Jia; Zuo, Xiaochan; Zhong, Yanyi; Long, Yuhong; Wang, Peiran; Tu, Kaihuai; Zhong, Cheng; Zhang, Jiangbin; Rakitin, Oleg A.; Yao, Zhaoyang; Wan, Xiangjian; Zhao, Yan; Kan, Bin; Chen, Yongsheng","“Head surgery” of polycyclic o-quinones with cyanated aromatic rings towards high electron mobility acceptors enables 19.6% efficiency in additive-free binary organic solar cells","Energy & Environmental Science","2025","18","8","3773","3783","10.1039/D5EE00031A","","x-ray","1.54178","CuKα","","0.1381","0.1054","","","0.3007","0.3433","","","","","","1.306","","","","has coordinates","300996","2025-07-06","17:18:17",""
"1574295","17.182","0.003","19.052","0.004","19.726","0.004","104.389","0.009","108.549","0.009","92.542","0.009","5876","2","193","","193","","","","","","","","","6","P -1","-P 1","2","","","","- C126 H155 F4 N9 O2 S4 -","- C126 H155 F4 N9 O2 S4 -","- C252 H310 F8 N18 O4 S8 -","2","1","","Liu, Jian; Wang, Ruohan; Li, Longyu; Zhao, Wenkai; Suo, Zhaochen; Shi, Wendi; Long, Guankui; Yao, Zhaoyang; Wan, Xiangjian; Chen, Yongsheng","Fine-tuning central extended unit symmetry via atom-level asymmetric molecular design enables efficient binary organic solar cells","Energy & Environmental Science","2025","18","9","4470","4479","10.1039/D4EE06155A","","x-ray","1.34139","GaKα","","0.1953","0.1323","","","0.3177","0.3508","","","","","","1.084","","","","has coordinates","300998","2025-07-06","17:18:41",""
"1574296","17.43","0.005","18.929","0.005","19.665","0.005","104.767","0.008","108.463","0.009","91.368","0.008","5912","3","193","","193","","","","","","","","","7","P -1","-P 1","2","","","","- C127 H156 Br F4 N9 O2 S4 -","- C127 H156 Br F4 N9 O2 S4 -","- C254 H312 Br2 F8 N18 O4 S8 -","2","1","","Liu, Jian; Wang, Ruohan; Li, Longyu; Zhao, Wenkai; Suo, Zhaochen; Shi, Wendi; Long, Guankui; Yao, Zhaoyang; Wan, Xiangjian; Chen, Yongsheng","Fine-tuning central extended unit symmetry via atom-level asymmetric molecular design enables efficient binary organic solar cells","Energy & Environmental Science","2025","18","9","4470","4479","10.1039/D4EE06155A","","x-ray","1.34139","GaKα","","0.2932","0.1554","","","0.3485","0.4025","","","","","","1.175","","","","has coordinates,has disorder","300998","2025-07-06","17:18:41",""
"1575635","24.281","0.018","23.137","0.015","32.47","0.02","90","","106.79","0.02","90","","17464","2","223","","223","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","QX-Cl","","- C86 H91 Cl F4 N8 O2 S4 -","- C86 H91 Cl F4 N8 O2 S4 -","- C688 H728 Cl8 F32 N64 O16 S32 -","8","1","","Hu, Kewei; Ge, Yu; Yang, Hang; Xu, Yue; Qian, Jiahao; Zhu, Xuncheng; Wu, Yue; Cui, Chaohua; Li, Yongfang","Dispersion effect of chlorination-induced intermolecular stacking optimization of small-molecule acceptors for high-performance organic solar cells","Energy & Environmental Science","2025","18","20","9194","9204","10.1039/D5EE04322K","","x-ray","0.71073","MoKα","","0.2365","0.1459","","","0.3053","0.3449","","","","","","1.148","","","","has coordinates,has disorder","303831","2025-11-29","21:24:42",""
"1575636","25.308","0.015","22.928","0.014","33.61","0.02","90","","108.86","0.017","90","","18456","19","223","","223","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","QX","","- C86 H92 F4 N8 O2 S4 -","- C86 H92 F4 N8 O2 S4 -","- C688 H736 F32 N64 O16 S32 -","8","1","","Hu, Kewei; Ge, Yu; Yang, Hang; Xu, Yue; Qian, Jiahao; Zhu, Xuncheng; Wu, Yue; Cui, Chaohua; Li, Yongfang","Dispersion effect of chlorination-induced intermolecular stacking optimization of small-molecule acceptors for high-performance organic solar cells","Energy & Environmental Science","2025","18","20","9194","9204","10.1039/D5EE04322K","","x-ray","0.71073","MoKα","","0.2259","0.1428","","","0.3081","0.3475","","","","","","1.091","","","","has coordinates","303831","2025-11-29","21:24:42",""
"1575637","24.133","0.002","23.5227","0.0019","32.585","0.003","90","","106.033","0.002","90","","17778","3","193","","193","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","QX-2Cl","","- C86 H90 Cl2 F4 N8 O2 S4 -","- C86 H90 Cl2 F4 N8 O2 S4 -","- C688 H720 Cl16 F32 N64 O16 S32 -","8","1","","Hu, Kewei; Ge, Yu; Yang, Hang; Xu, Yue; Qian, Jiahao; Zhu, Xuncheng; Wu, Yue; Cui, Chaohua; Li, Yongfang","Dispersion effect of chlorination-induced intermolecular stacking optimization of small-molecule acceptors for high-performance organic solar cells","Energy & Environmental Science","2025","18","20","9194","9204","10.1039/D5EE04322K","","x-ray","0.71073","MoKα","","0.2128","0.1475","","","0.3221","0.3527","","","","","","1.192","","","","has coordinates","303831","2025-11-29","21:24:42",""