# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-07T12:01:25+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 'Molecular Systems Design & Engineering') 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
"1553404","10.676","0.005","12.903","0.006","14.232","0.007","109.594","0.005","94.193","0.005","100.114","0.004","1799.8","1.5","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C41 H33 Cl N4 O11 -","- C41 H32.56 Cl N4 O11 -","- C82 H65.12 Cl2 N8 O22 -","2","1","","Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.","Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study","Molecular Systems Design & Engineering","2016","1","4","416","","10.1039/C6ME00076B","","","0.71073","MoKα","","0.08","0.0657","","","","0.1966","","","","","","1.079","","","","has coordinates,has disorder","234772","2020-10-21","18:00:00",""
"1553405","9.494","0.005","11.509","0.006","11.755","0.006","98.007","0.006","99.366","0.01","94.805","0.007","1247.5","1.1","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C27 H29 Cl N2 O7 -","- C27 H29 Cl N2 O7 -","- C54 H58 Cl2 N4 O14 -","2","1","","Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.","Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study","Molecular Systems Design & Engineering","2016","1","4","416","","10.1039/C6ME00076B","","","0.71073","MoKα","","0.0781","0.0661","","","","0.1888","","","","","","1.044","","","","has coordinates","301780","2025-08-18","21:43:29",""
"1553406","12.411","0.005","21.348","0.008","12.558","0.005","90","","117.284","0.006","90","","2957","2","120","2","120","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C34 H37 Cl N2 O8 -","- C34 H37 Cl N2 O8 -","- C136 H148 Cl4 N8 O32 -","4","1","","Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.","Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study","Molecular Systems Design & Engineering","2016","1","4","416","","10.1039/C6ME00076B","","","0.71073","MoKα","","0.0889","0.067","","","","0.1661","","","","","","1.118","","","","has coordinates,has disorder","301780","2025-08-18","21:43:29",""
"1553655","24.741","0.005","24.741","0.005","19.826","0.004","90","","90","","120","","10510","4","400","2","400","2","","","","","","","","3","R -3 :H","-R 3","148","","","","- C72 H84 N12 -","- C72 H84 N12 -","- C432 H504 N72 -","6","0.333333","","Slater, A. G.; Little, M. A.; Briggs, M. E.; Jelfs, K. E.; Cooper, A. I.","A solution-processable dissymmetric porous organic cage","Molecular Systems Design & Engineering","2018","3","1","223","","10.1039/C7ME00090A","","x-ray","0.71073","MoKα","","0.0629","0.0538","","","0.142","0.1513","","","","","","1.075","","","","has coordinates","301780","2025-08-18","21:43:30",""
"1553656","24.483","0.0011","24.483","0.0011","19.6123","0.0009","90","","90","","120","","10181","0.8","100","","100","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C73.1 H89.96 Cl1.55 N12 O1.89 -","- C73.095 H87.765 Cl1.551 N12 O1.893 -","- C438.57 H526.59 Cl9.306 N72 O11.358 -","6","0.333333","","Slater, A. G.; Little, M. A.; Briggs, M. E.; Jelfs, K. E.; Cooper, A. I.","A solution-processable dissymmetric porous organic cage","Molecular Systems Design & Engineering","2018","3","1","223","","10.1039/C7ME00090A","","x-ray","0.71073","MoKα","","0.0731","0.0608","","","0.1563","0.1666","","","","","","1.074","","","","has coordinates,has disorder","235693","2020-10-21","18:00:00",""
"1553657","10.0027","0.0006","10.4765","0.0006","12.2924","0.0007","74.478","0.003","72.643","0.003","79.707","0.003","1177.8","0.12","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H18 N2 O22 Se6 V3 -","- C4 H18 N2 O22 Se6 V3 -","- C8 H36 N4 O44 Se12 V6 -","2","1","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0222","0.018","","0.0412","0.0396","0.0412","","","","","","0.939","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553658","10.0879","0.0004","6.2047","0.0002","10.6765","0.0004","90","","116.566","0.0017","90","","597.71","0.04","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C4 H12 N2 O10 Se2 V2 -","- C4 H12 N2 O10 Se2 V2 -","- C8 H24 N4 O20 Se4 V4 -","2","0.5","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.021","0.019","","0.053","0.0521","0.053","","","","","","1.0045","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553659","18.816","0.005","7.934","0.005","34.439","0.005","90","","95.85","0.005","90","","5114","4","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C8 H44 N4 O48 Se12 V6 -","- C8 H44 N4 O48 Se12 V6 -","- C32 H176 N16 O192 Se48 V24 -","4","0.5","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0561","0.0508","","0.1185","0.1167","0.1145","","","","","","1.1599","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553660","17.999","0.0007","15.658","0.0006","26.0344","0.001","90","","113.803","0.002","90","","6713.1","0.5","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H58.67 N6 O65.33 Se16 V8 -","- C8 H58.666 N6 O65.332 Se16 V8 -","- C32 H234.664 N24 O261.328 Se64 V32 -","4","1","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0534","0.0423","","0.1724","0.1134","0.102","","","","","","1.0242","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553661","24.713","0.002","7.9212","0.0008","34.399","0.002","90","","130.376","0.004","90","","5129.9","0.8","298","","298","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H43 N4 O47 Se12 V6 -","- C8 H43 N4 O47 Se12 V6 -","- C32 H172 N16 O188 Se48 V24 -","4","1","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0563","0.0375","","0.097","0.0903","0.0867","","","","","","1.0613","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1554192","10.374","0.014","12.619","0.014","15.496","0.017","71.92","0.06","80.91","0.05","71.19","0.04","1822","4","122","2","122","2","","","","","","","","5","P -1","-P 1","2","","","","- C46 H27 B N8 O -","- C46 H27 B N8 O -","- C92 H54 B2 N16 O2 -","2","1","","Gotfredsen, Henrik; Kilde, Martin Drøhse; Santella, Marco; Kadziola, Anders; Nielsen, Mogens Brøndsted","Fluorescence switching with subphthalocyanine-dihydroazulene dyads","Molecular Systems Design & Engineering","2019","4","1","199","","10.1039/C8ME00075A","","","0.71073","MoKα","","0.0943","0.076","","","0.2092","0.2286","","","","","","1.023","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554193","7.6185","0.0007","16.5025","0.0016","14.1512","0.0014","90","","92.267","0.006","90","","1777.8","0.3","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Phenyl-capped tetra(aniline)-ES bis(perchlorate) tetrahydrofuran solvate; [TANI-ES](ClO4)2.2THF","N1,N1?-(1,4-phenylene)-bis(N4-phenylbenzene-1,4-diamine) dication bis(perchlorate) tetrahydrofuran solvate","","- C38 H42 Cl2 N4 O10 -","- C38 H42 Cl2 N4 O10 -","- C76 H84 Cl4 N8 O20 -","2","0.5","","Mills, Benjamin M.; Shao, Zhecheng; Flynn, Stephanie R.; Rannou, Patrice; Lindsay, David M.; Fey, Natalie; Faul, Charl F. J.","Tipping the polaron‒bipolaron balance: concentration and spin effects in doped oligo(aniline)s observed by UV-vis-NIR and TD-DFT","Molecular Systems Design & Engineering","2019","4","1","103","","10.1039/C8ME00082D","","","1.54184","CuKα","","0.0752","0.0582","","","0.1386","0.1506","","","","","","1.07","","","","has coordinates,has disorder","236867","2020-10-21","18:00:00",""
"1554627","7.6484","0.0013","16.154","0.003","11.156","0.002","90","","106.283","0.004","90","","1323.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 N8 O9 -","- C6 H6 N8 O9 -","- C24 H24 N32 O36 -","4","1","","Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen","Customization of the molecular structure to modulate the crystal packing style of energetic materials","Molecular Systems Design & Engineering","2019","4","5","1032","","10.1039/C9ME00051H","","","0.71073","MoKα","","0.0651","0.0499","","","0.1207","0.1307","","","","","","1.068","","","","has coordinates","237910","2020-10-21","18:00:00",""
"1554628","7.0912","0.0005","7.0912","0.0005","34.097","0.004","90","","90","","90","","1714.6","0.3","293","2","293","2","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C8 H8 N10 O14 -","- C8 H8 N10 O14 -","- C32 H32 N40 O56 -","4","0.5","","Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen","Customization of the molecular structure to modulate the crystal packing style of energetic materials","Molecular Systems Design & Engineering","2019","4","5","1032","","10.1039/C9ME00051H","","","0.71073","MoKα","","0.0427","0.039","","","0.0956","0.0978","","","","","","1.083","","","","has coordinates","237910","2020-10-21","18:00:00",""
"1554629","11.0661","0.0015","13.9316","0.0019","15.839","0.002","90","","90","","90","","2441.9","0.6","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C6 H6 N8 O8 -","- C6 H6 N8 O8 -","- C48 H48 N64 O64 -","8","1","","Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen","Customization of the molecular structure to modulate the crystal packing style of energetic materials","Molecular Systems Design & Engineering","2019","4","5","1032","","10.1039/C9ME00051H","","","0.71073","MoKα","","0.0598","0.0464","","","0.1049","0.111","","","","","","1.089","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554630","8.6068","0.0009","14.9193","0.0015","14.6169","0.0012","90","","110.458","0.005","90","","1758.5","0.3","273","2","273","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H30 I N3 -","- C13 H30 I N3 -","- C52 H120 I4 N12 -","4","1","","Xue, Boxin; Wang, Fen; Zheng, Jifu; Li, Shenghai; Zhang, Suobo","Highly stable polysulfone anion exchange membranes incorporated with bulky alkyl substituted guanidinium cations","Molecular Systems Design & Engineering","2019","4","5","1039","","10.1039/C9ME00064J","","","0.71073","MoKα","","0.0418","0.0332","","","0.0798","0.0855","","","","","","1.046","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1554631","9.9771","0.0009","18.0751","0.0017","8.9806","0.0008","90","","104.318","0.002","90","","1569.2","0.2","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H28 Cl N3 O2 -","- C13 H28 Cl N3 O2 -","- C52 H112 Cl4 N12 O8 -","4","0.5","","Xue, Boxin; Wang, Fen; Zheng, Jifu; Li, Shenghai; Zhang, Suobo","Highly stable polysulfone anion exchange membranes incorporated with bulky alkyl substituted guanidinium cations","Molecular Systems Design & Engineering","2019","4","5","1039","","10.1039/C9ME00064J","","","0.71073","MoKα","","0.0553","0.0465","","","0.1177","0.1246","","","","","","1.068","","","","has coordinates","301780","2025-08-18","21:43:31",""