# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-09-09T13:53:59+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 'Energy & Fuels') 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
"1504339","4.6343","0.0011","14.097","0.003","23.29","0.005","90","","95.506","0.004","90","","1514.5","0.6","193","2","193","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","4,4'-bis(2-(4-pyrenyl)ethyl)-2,2'-bipyridine","","- C46 H32 N2 -","- C46 H32 N2 -","- C92 H64 N4 -","2","0.5","","Tan, Xiaoli; Fenniri, Hicham; Gray, Murray R.","Pyrene Derivatives of 2,2′-Bipyridine as Models for Asphaltenes: Synthesis, Characterization, and Supramolecular Organization†","Energy & Fuels","2008","22","2","715","","10.1021/ef700395g","","","0.71073","MoKα","","0.1269","0.066","","","0.1521","0.1834","","","","","","1.047","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504340","8.5639","0.0017","8.7313","0.0017","9.1486","0.0018","107.85","0.03","99.4","0.03","111.59","0.03","575.2","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","1-(2-pentynyl)-3-methyl-imidazolium dicyanamide","","- C11 H13 N5 -","- C11 H13 N5 -","- C22 H26 N10 -","2","1","","Schneider, Stefan; Hawkins, Tommy; Rosander, Michael; Vaghjiani, Ghanshyam; Chambreau, Steven; Drake, Gregory","Ionic Liquids as Hypergolic Fuels","Energy & Fuels","2008","22","4","2871","","10.1021/ef800286b","","","0.71073","MoKα","","0.041","0.0368","","","0.0976","0.1021","","","","","","1.028","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1514323","14.356","0.004","6.3845","0.0019","7.889","0.002","90","","90","","90","","723.1","0.3","100","0.1","100","0.1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C5 H9 N5 -","- C5 H9 N5 -","- C20 H36 N20 -","4","0.5","","McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.","Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure","Energy & Fuels","2014","28","5","3460","","10.1021/ef500264z","","","0.71073","MoKα","","0.0644","0.0584","","","0.1629","0.1707","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514324","7.268","0.0005","7.3848","0.0005","9.2509","0.0006","88.28","0.004","74.55","0.004","64.429","0.004","429.64","0.05","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H9 N5 O2 -","- C6 H9 N5 O2 -","- C12 H18 N10 O4 -","2","1","","McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.","Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure","Energy & Fuels","2014","28","5","3460","","10.1021/ef500264z","","","0.71073","MoKα","","0.0714","0.0464","","","0.1153","0.132","","","","","","1.028","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514325","5.668","0.01","20.59","0.04","6.402","0.011","90","","114.27","0.03","90","","681","2","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C3 H7 N7 -","- C3 H7 N7 -","- C12 H28 N28 -","4","1","","McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.","Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure","Energy & Fuels","2014","28","5","3460","","10.1021/ef500264z","","","0.71073","MoKα","","0.1066","0.0612","","","0.1525","0.177","","","","","","0.979","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514326","7.243","0.0007","8.2646","0.0008","9.8487","0.0009","68.198","0.005","70.224","0.005","66.763","0.005","490.1","0.08","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H9 N5 O2 -","- C8 H9 N5 O2 -","- C16 H18 N10 O4 -","2","1","","McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.","Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure","Energy & Fuels","2014","28","5","3460","","10.1021/ef500264z","","","0.71073","MoKα","","0.0631","0.0396","","","0.0909","0.1009","","","","","","1.021","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514327","29.767","0.012","7.814","0.004","19.687","0.008","90","","111.016","0.016","90","","4275","3","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C3 H7 I N4 -","- C3 H7 I N4 -","- C72 H168 I24 N96 -","24","3","","McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.","Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure","Energy & Fuels","2014","28","5","3460","","10.1021/ef500264z","","","0.71073","MoKα","","0.0267","0.0238","","","0.0552","0.0562","","","","","","1.15","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1540725","18.1246","0.001","12.1526","0.0009","11.0558","0.0006","90","","94.177","0.005","90","","2428.7","0.3","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C7.75 H3 Co1.5 N3.25 O3.25 -","- C7.75 H4.75 Co1.5 N3.25 O3.25 -","- C62 H38 Co12 N26 O26 -","8","1","","Ren, Hai-Yun; Zhang, Xian-Ming","Enhanced Selective CO2Capture upon Incorporation of Dimethylformamide in the Cobalt Metal‒Organic Framework [Co3(OH)2(btca)2]","Energy & Fuels","2016","30","1","526","","10.1021/acs.energyfuels.5b02393","","","1.54184","CuKα","","0.1013","0.0494","","","0.13","0.1522","","","","","","1.061","","","","has coordinates","175779","2020-10-21","18:00:00",""
"1558915","8.38","0.005","17.031","0.01","14.817","0.009","90","","93.868","0.01","90","","2110","2","298","2","298","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C13 H15 Cu F6 N5 O5 Zr -","- C13 H15 Cu F6 N5 O5 Zr -","- C52 H60 Cu4 F24 N20 O20 Zr4 -","4","1","","Huang, Yuhang; Xu, Yun; Zheng, Baishu; Wang, Zhaoxu; Dong, Qiubing; Duan, Jingui","Molecular Sieving of C2H4 from C2H2 by a Supramolecular Porous Material","Energy & Fuels","2020","","","","","10.1021/acs.energyfuels.0c01958","","","0.71073","MoKα","","0.1271","0.0787","","","0.1991","0.2274","","","","","","1.034","","","","has coordinates","255664","2020-10-21","18:00:00",""
"1559438","8.8051","0.0004","14.4941","0.0007","5.2206","0.0002","90","","90","","90","","666.26","0.05","123","2","123","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N-ethyl-N-nitroglycine","N-ethyl-N-nitroglycine","","- C4 H6 N2 O6 -","- C4 H6 N2 O6 -","- C16 H24 N8 O24 -","4","0.5","","Unger, Cornelia C.; Holler, Marcel; Krumm, Burkhard; Klapötke, Thomas M.","Oxygen-Rich Bis(trinitroethyl esters): Suitable Oxidizers as Potential Ammonium Perchlorate Replacements","Energy & Fuels","2020","","","","","10.1021/acs.energyfuels.0c02910","","x-ray","0.71073","MoKα","","0.0366","0.0297","","","0.0744","0.079","","","","","","1.076","","","","has coordinates","301780","2025-08-18","21:43:40",""
"1559439","5.8695","0.0007","17.401","0.002","18.116","0.002","88.36","0.009","86.992","0.01","84.906","0.01","1839.9","0.4","153","2","153","2","","","","","","","","4","P -1","-P 1","2","nitraminodiacetic acid bis(2,2,2-trinitroethylester)","nitraminodiacetic acid bis(2,2,2-trinitroethylester)","","- C8 H8 N8 O18 -","- C8 H8 N8 O18 -","- C32 H32 N32 O72 -","4","2","","Unger, Cornelia C.; Holler, Marcel; Krumm, Burkhard; Klapötke, Thomas M.","Oxygen-Rich Bis(trinitroethyl esters): Suitable Oxidizers as Potential Ammonium Perchlorate Replacements","Energy & Fuels","2020","","","","","10.1021/acs.energyfuels.0c02910","","x-ray","0.71073","MoKα","","0.2014","0.0715","","","0.0948","0.1466","","","","","","0.926","","","","has coordinates","301780","2025-08-18","21:43:40",""
"1564257","17.6957","0.0014","14.8918","0.0012","23.1457","0.0019","90","","92.687","0.002","90","","6092.7","0.9","277","2","277.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C30.5 H33 N6 O7 Ru -","- C30.5 H33 N6 O7 Ru -","- C244 H264 N48 O56 Ru8 -","8","2","","Liu, Tianqi; Li, Ge; Shen, Nannan; Ahlquist, Mårten S. G.; Sun, Licheng","Hydrophobic Interactions of Ru-bda-Type Catalysts for Promoting Water Oxidation Activity","Energy & Fuels","2021","","","","","10.1021/acs.energyfuels.1c02097","","","0.71073","MoKα","","0.1212","0.0698","","","0.1289","0.1776","","","","","","1.2543","","","","has coordinates","275434","2022-05-16","05:31:58",""
"1566270","8.8009","0.0007","9.6826","0.0008","10.4994","0.0009","112.804","0.003","93.996","0.001","114.554","0.003","721.23","0.11","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H32 Cu Mo2 N8 O7 -","- C20 H32 Cu Mo2 N8 O7 -","- C20 H32 Cu Mo2 N8 O7 -","1","0.5","","Huang, Xianqiang; Cui, Yanan; Liu, Gang; Wang, Haitao; Ren, Junyu; Zhang, Yalin; Shen, Guodong; Lv, Lingling; Wang, Huai-Wei; Chen, Yi-Fa","Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for One-Pot Sulfide Oxidation and C–H Activation","Energy & Fuels","2022","36","3","1665","1675","10.1021/acs.energyfuels.1c03886","","","0.71073","MoKα","","0.0614","0.0387","","","0.094","0.1054","","","","","","1.043","","","","has coordinates","272502","2022-02-03","23:05:57",""
"1566271","10.9545","0.0009","14.0136","0.0013","14.1643","0.0014","112.531","0.003","105.692","0.002","100.281","0.002","1833.7","0.3","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H40 Cu Mo4 N8 O13 -","- C24 H40 Cu Mo4 N8 O13 -","- C48 H80 Cu2 Mo8 N16 O26 -","2","1","","Huang, Xianqiang; Cui, Yanan; Liu, Gang; Wang, Haitao; Ren, Junyu; Zhang, Yalin; Shen, Guodong; Lv, Lingling; Wang, Huai-Wei; Chen, Yi-Fa","Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for One-Pot Sulfide Oxidation and C–H Activation","Energy & Fuels","2022","36","3","1665","1675","10.1021/acs.energyfuels.1c03886","","","0.71073","MoKα","","0.0903","0.0606","","","0.1472","0.1634","","","","","","1.011","","","","has coordinates,has disorder","272503","2022-02-03","23:06:17",""
"1566272","8.149","0.0008","17.0301","0.0015","16.8649","0.0014","90","","101.629","0.003","90","","2292.4","0.4","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H58 Cl2 Cu N12 -","- C36 H58 Cl2 Cu N12 -","- C72 H116 Cl4 Cu2 N24 -","2","0.5","","Huang, Xianqiang; Cui, Yanan; Liu, Gang; Wang, Haitao; Ren, Junyu; Zhang, Yalin; Shen, Guodong; Lv, Lingling; Wang, Huai-Wei; Chen, Yi-Fa","Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for One-Pot Sulfide Oxidation and C–H Activation","Energy & Fuels","2022","36","3","1665","1675","10.1021/acs.energyfuels.1c03886","","","0.71073","MoKα","","0.0716","0.0419","","","0.0987","0.112","","","","","","0.993","","","","has coordinates","272504","2022-02-03","23:06:41",""
"1566273","11.261","0.0011","14.1964","0.0012","14.56","0.0013","67.177","0.001","71.068","0.001","78.144","0.002","2020.9","0.3","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H48 Cu Mo4 N8 O13 -","- C28 H48 Cu Mo4 N8 O13 -","- C56 H96 Cu2 Mo8 N16 O26 -","2","1","","Huang, Xianqiang; Cui, Yanan; Liu, Gang; Wang, Haitao; Ren, Junyu; Zhang, Yalin; Shen, Guodong; Lv, Lingling; Wang, Huai-Wei; Chen, Yi-Fa","Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for One-Pot Sulfide Oxidation and C–H Activation","Energy & Fuels","2022","36","3","1665","1675","10.1021/acs.energyfuels.1c03886","","","0.71073","MoKα","","0.0573","0.0384","","","0.1015","0.1136","","","","","","1.052","","","","has coordinates,has disorder","272505","2022-02-03","23:07:04",""