# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-09T08:59:01+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 'The Journal of Physical Chemistry C') AND volume = 123 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
"1554127","10.6131","0.0002","10.6131","0.0002","37.846","0.003","90","","90","","120","","3691.8","0.3","100","2","100","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C23 H21 B2 F8 N5 -","- C23 H21 B2 F8 N5 -","- C138 H126 B12 F48 N30 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0678","0.0669","","","0.1944","0.1951","","","","","","1.117","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554128","10.6229","0.0002","10.6229","0.0002","38.184","0.003","90","","90","","120","","3731.6","0.3","200","2","200","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C23 H21 B2 F8 N5 -","- C23 H21 B2 F8 N5 -","- C138 H126 B12 F48 N30 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.077","0.0763","","","0.2198","0.2205","","","","","","1.087","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554129","10.6135","0.0002","10.6135","0.0002","38.198","0.003","90","","90","","120","","3726.4","0.3","100","2","100","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate)","","- C21 H18 B2 F8 N4 -","- C21 H18 B2 F8 N4 -","- C126 H108 B12 F48 N24 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0628","0.0559","","","0.1101","0.1145","","","","","","1.034","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554130","10.628","0.0002","10.628","0.0002","38.399","0.003","90","","90","","120","","3756.2","0.3","280","2","280","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate)","","- C21 H18 B2 F8 N4 -","- C21 H18 B2 F8 N4 -","- C126 H108 B12 F48 N24 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0653","0.055","","","0.1075","0.1132","","","","","","0.974","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554131","18.3447","0.0003","18.3447","0.0003","37.85","0.003","90","","90","","120","","11031.1","0.9","100","2","100","2","","","","","","","","6","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C21 H23 B2 F8 N4 O2.5 -","- C21 H18 B2 F8 N4 O2.5 -","- C378 H324 B36 F144 N72 O45 -","18","1.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0791","0.0771","","","0.2333","0.2354","","","","","","1.067","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554132","10.6249","0.0002","10.6249","0.0002","38.276","0.003","90","","90","","120","","3742","0.3","296","2","296","2","","","","","","","","6","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C21 H23 B2 F8 N4 O2.5 -","- C21 H18 B2 F8 N4 O2.5 -","- C126 H108 B12 F48 N24 O15 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0802","0.0781","","","0.2258","0.2271","","","","","","1.051","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554133","7.3012","0.0018","8.0874","0.0012","8.7726","0.0017","72.526","0.013","87.384","0.018","89.741","0.016","493.56","0.17","299","","299","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H18 N4 -","- C26 H18 N4 -","- C26 H18 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","0.71069","MoKα","","","0.0555","","","","0.1627","","","","","","1.039","","","","has coordinates","236602","2020-10-21","18:00:00",""
"1554134","7.33915","0.00013","8.13493","0.00015","9.97271","0.00018","67.93","0.0008","77.0956","0.0008","87.4287","0.0009","537.339","0.017","274","","274","","","","","","","","","4","P -1","-P 1","2","","","","- C28 H14 Cl2 N4 -","- C28 H14 Cl2 N4 -","- C28 H14 Cl2 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","1.54187","CuKα","","","0.0381","","","","0.1037","","","","","","1.136","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554135","7.41651","0.00013","8.17089","0.00015","9.87887","0.00018","68.2777","0.0007","78.4778","0.0007","88.3362","0.0007","544.272","0.017","271","","271","","","","","","","","","4","P -1","-P 1","2","","","","- C28 H14 Br2 N4 -","- C28 H14 Br2 N4 -","- C28 H14 Br2 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","1.54187","CuKα","","0.0365","0.0321","","","0.0844","0.1006","","","","","","1.19","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554136","6.896","0.003","9.01","0.03","9.5168","0.0018","105.15","0.07","101.29","0.02","95.7","0.08","552.6","1.9","295","","295","","","","","","","","","3","P -1","-P 1","2","","","","- C30 H18 N4 -","- C30 H18 N4 -","- C30 H18 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","0.71069","MoKα","","","0.0642","","","","0.1974","","","","","","0.979","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554138","8.6999","0.0005","12.2951","0.0006","14.5055","0.0009","90","","90","","90","","1551.6","0.15","223","","223","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","C6H8LiNO6F6S3","","- C6 H8 F6 Li N O6 S3 -","- C6 H8 F6 Li N O6 S3 -","- C24 H32 F24 Li4 N4 O24 S12 -","4","1","","Nakanishi, Azusa; Ueno, Kazuhide; Watanabe, Daiki; Ugata, Yosuke; Matsumae, Yoshiharu; Liu, Jiali; Thomas, Morgan L.; Dokko, Kaoru; Watanabe, Masayoshi","Sulfolane-Based Highly Concentrated Electrolytes of Lithium Bis(trifluoromethanesulfonyl)amide: Ionic Transport, Li-Ion Coordination, and Li‒S Battery Performance","The Journal of Physical Chemistry C","2019","123","23","14229","","10.1021/acs.jpcc.9b02625","","x-ray","0.71073","MoKα","","0.0552","0.0472","","","0.1263","0.1332","","","","","","1.04","","","","has coordinates","236628","2020-10-21","18:00:00",""
"1554139","11.7549","0.0002","8.23736","0.00012","8.16994","0.00015","90","","108.855","0.002","90","","748.64","0.02","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C4 H16 Br4 N2 Pb -","- C4 H16 Br4 N2 Pb -","- C8 H32 Br8 N4 Pb2 -","2","0.5","","Luo, Binbin; Guo, Yan; Li, Xianli; Xiao, Yonghong; Huang, Xiaochun; Zhang, Jin Z.","Efficient Trap-Mediated Mn2+ Dopant Emission in Two Dimensional Single-Layered Perovskite (CH3CH2NH3)2PbBr4","The Journal of Physical Chemistry C","2019","123","23","14239","","10.1021/acs.jpcc.9b02649","","x-ray","1.54184","CuKα","","0.0475","0.046","","","0.1313","0.1333","","","","","","1.055","","","","has coordinates,has disorder","236630","2020-10-21","18:00:00",""
"1554140","47.416","0.005","10.523","0.003","15.989","0.002","90","","90.102","0.005","90","","7978","3","95","2","95","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","Tc-Ad-Tc","","","- C90 H116 Si4 -","- C90 H116 Si4 -","- C360 H464 Si16 -","4","0.5","","Matsui, Yasunori; Kawaoka, Shuhei; Nagashima, Hiroki; Nakagawa, Tatsuo; Okamura, Naoki; Ogaki, Takuya; Ohta, Eisuke; Akimoto, Seiji; Sato-Tomita, Ayana; Yagi, Shigeyuki; Kobori, Yasuhiro; Ikeda, Hiroshi","Exergonic Intramolecular Singlet Fission of an Adamantane-Linked Tetracene Dyad via Twin Quintet Multiexcitons","The Journal of Physical Chemistry C","2019","123","31","18813","","10.1021/acs.jpcc.9b04503","","","0.75","synchrotron","","0.062","0.0561","","","0.1436","0.1493","","","","","","1.137","","","","has coordinates","236632","2020-10-21","18:00:00",""
"1554141","4.6102","0.0006","8.0852","0.0011","12.4977","0.0014","83.809","0.006","82.68","0.006","82.977","0.006","456.56","0.1","150","2","150","2","","","","","","","","4","P -1","-P 1","2","1-deazahypoxanthine","1,4-dihydro-7H-imidazo[4,5-b]pyridin-7-one","","- C8 H9 N3 O3 -","- C8 H9 N3 O3 -","- C16 H18 N6 O6 -","2","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.0495","0.0359","","","0.0951","0.0999","","","","","","1.049","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554142","4.6883","0.0012","21.471","0.006","7.82","0.002","90","","97.356","0.007","90","","780.7","0.4","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-deazahypoxanthine","1,4-dihydro-7H-imidazo[4,5-b]pyridin-7-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.0579","0.0426","","","0.0986","0.1029","","","","","","0.973","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554143","4.6463","0.0005","23.585","0.002","10.7437","0.0012","90","","94.214","0.003","90","","1174.1","0.2","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-benzyl-7-nitro-3H-imidazo[4,5-b]pyridine 4-oxide","","- C13 H10 N4 O3 -","- C13 H10 N4 O3 -","- C52 H40 N16 O12 -","4","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.1167","0.0496","","","0.1076","0.1504","","","","","","1.071","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554144","8.5059","0.0012","5.7021","0.0008","12.074","0.002","90","","90.569","0.005","90","","585.58","0.15","200","2","200","2","","","","","","","","4","P 1 21 1","P 2yb","4","","3-benzyl-7-nitro-3H-imidazo[4,5-b]pyridine","","- C13 H10 N4 O2 -","- C13 H10 N4 O2 -","- C26 H20 N8 O4 -","2","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.118","0.1131","","","0.3503","0.3531","","","","","","1.126","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554145","28.9409","0.0008","9.0789","0.0002","21.712","0.0005","90","","90","","90","","5704.9","0.2","100","","100","","","","","","","","","4","P c c a","-P 2a 2ac","54","","","","- C28 H24 O8 S4 -","- C28 H24 O8 S4 -","- C224 H192 O64 S32 -","8","1","","Takeda, Takashi; Ozawa, Masataka; Akutagawa, Tomoyuki","Dynamic Motion of Twisted π System-Induced Temperature-Dependent Dielectric Response in the Neat Liquid State","The Journal of Physical Chemistry C","2019","123","33","20152","","10.1021/acs.jpcc.9b06071","","","1.54187","CuKα","","0.2131","0.1433","","","0.2929","0.341","","","","","","1.286","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554146","14.715","0.007","13.139","0.006","17.882","0.012","90","","104.31","0.013","90","","3350","3","100","2","100","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","L-Strap","","","- C22 H23 N O2 -","- C22 H23 N O2 -","- C176 H184 N8 O16 -","8","1","","Wang, Fang; DeRosa, Christopher A.; Song, Daniel; Dickie, Diane A.; Fraser, Cassandra L.","Environment-Sensitive Azepane-Substituted β-Diketones and Difluoroboron Complexes with Restricted C–C Bond Rotation","The Journal of Physical Chemistry C","2019","123","37","23124","","10.1021/acs.jpcc.9b06304","","","0.71073","MoKα","","0.1565","0.0695","","","0.1673","0.2163","","","","","","1.032","","","","has coordinates","301780","2025-08-18","21:43:31",""