Crystallography Open Database

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7202108 CIFC H9 N9 O4P b c a12.5217; 8.1036; 16.9859
90; 90; 90
1723.57Klapötke, Thomas M.; Stierstorfer, Jörg
Triaminoguanidinium dinitramide—calculations, synthesis and characterization of a promising energetic compound
Physical Chemistry Chemical Physics, 2008, 10, 4340-4346
7202463 CIFC6 H14 N4 S2P -16.6966; 9.2281; 9.6691
68.627; 81.3; 75.717
537.98Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley
The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?
Physical Chemistry Chemical Physics, 2008, 10, 3569-3577
7202464 CIFC4 H10 N4 S2P 1 21/c 17.1297; 7.7609; 16.002
90; 101.346; 90
868.13Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley
The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?
Physical Chemistry Chemical Physics, 2008, 10, 3569-3577
7202465 CIFC10 H22 N4 S2P 1 21/n 19.0787; 7.8491; 10.5697
90; 98.575; 90
744.77Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley
The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?
Physical Chemistry Chemical Physics, 2008, 10, 3569-3577
7203848 CIFC28 H60 Cl3 Gd N8 O20P 4 21 215.501; 15.497; 10.428
89.99; 90.02; 90
2505Umebayashi, Yasuhiro; Matsumoto, Kai; Mekata, Isamu; Ishiguro, Shin-ichi
Solvation structure of lanthanide(iii) ions in solvent mixtures of N,N-dimethylformamide and N,N-dimethylacetamide studied by titration Raman spectroscopy
Physical Chemistry Chemical Physics, 2002, 4, 5599-5605
7203849 CIFC19 H21 I N2 O SP -17.5429; 10.9459; 12.1974
76.36; 78.1; 74.491
931.94Tang, Xin-Jing; Wu, Li-Zhu; Zhang, Li-Ping; Tung, Chen-Ho
Two-photon-pumped frequency-upconverted lasing and optical power limiting properties of vinylbenzothiazole-containing compounds in solution
Physical Chemistry Chemical Physics, 2002, 4, 5744-5747
7203851 CIFC20 H30 Au2 S6 W2P 1 21/a 117.123; 9.373; 18.019
90; 107.43; 90
2759.2Lang, Jian-Ping; Yu, Hong; Ji, Shun-Jun; Sun, Zhen-Rong
Synthesis, crystal structure and third-order nonlinear optical (NLO) properties of a novel tetranuclear organometallic cluster [(?5?C5Me5)WS3Au]2
Physical Chemistry Chemical Physics, 2003, 5, 5127
7203914 CIFC11.56 H26.43 Al7.35 Co1.65 N1.65 O37.05 P9R -3 c :H13.192; 13.192; 46.149
90; 90; 120
6955Barrett, P. A.; Jones, R. H.
Evidence for ordering of cobalt ions in the microporous solid acid catalyst CoDAF-4 by single crystal X-ray diffraction and resonant X-ray powder diffraction
Physical Chemistry Chemical Physics, 2000, 2, 407
7203981 CIFC10 H25 N3 O7 SP 1 21/c 113.503; 8.435; 14.839
90; 112.24; 90
1564.4Ilczyszyn, Maria M.; Wierzejewska, Maria; Ciunik, Zbigniew
Crystal structure and vibrational spectra of bis(betaine) sulfamate
Physical Chemistry Chemical Physics, 2000, 2, 3503
7203982 CIFC10 H25 N3 O7 SP 1 21/c 113.467; 8.353; 14.701
90; 112; 90
1533.3Ilczyszyn, Maria M.; Wierzejewska, Maria; Ciunik, Zbigniew
Crystal structure and vibrational spectra of bis(betaine) sulfamate
Physical Chemistry Chemical Physics, 2000, 2, 3503
7204003 CIFC20 H28 Cl2 N6 Ni O9P b c a15.043; 15.37; 21.872
90; 90; 90
5057Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Ciattini, Samuele; Giorgi, Claudia; Paoletti, Piero; Valtancoli, Barbara; Secco, Fernando; Rosaria Tinè, Maria; Venturini, Marcella
Ni(II) and Co(II) complexes with a phenanthroline-containing macrocycle. Thermodynamic, structural and kinetic considerations
Physical Chemistry Chemical Physics, 2000, 2, 4864
7204010 CIFC19 H12 N2 SP -110.437; 12.707; 12.841
91.22; 108.34; 111.03
1491.4Borowicz, Paweł; Herbich, Jerzy; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek; Grampp, Günter
Nature of the lowest triplet states of 4'-substituted N-phenylphenothiazine derivatives
Physical Chemistry Chemical Physics, 2000, 2, 4275
7204892 CIFC60 H42 Cu N6 Ni2 S20P -112.7989; 13.3927; 11.2746
94.064; 96.445; 61.588
1688.74Sakai, Ken-ichi; Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi
The d-L(?)-? type of charge-transfer salt [Cu(Me-tri)2][Ni(dmit)2]2: Interaction between copper(ii) d- and Ni(dmit)2 ?-electrons via�?-conjugated macrocyclic ligandsElectronic supplementary information (ESI) available: crystallographic data in cif format. See http://www.rsc.org/suppdata/cp/b2/b212555b/
Physical Chemistry Chemical Physics, 2003, 5, 2469
7204893 CIFC92 H157 N5 O13P -19.773; 17.05; 27.745
78.31; 89.92; 77.1
4408.3Kuzmicz, Rafal; Dobrzycki, Lukasz; Wozniak, Krzysztof; Benevelli, Francesca; Klinowski, Jacek; Kolodziejski, Waclaw
X-ray diffraction and 13C solid-state NMR studies of the solvate of tetra(C-undecyl)calix[4]resorcinarene with dimethylacetamide
Physical Chemistry Chemical Physics, 2002, 4, 2387-2391
7204901 CIFC5 H6 Bi Cl4 NC 1 c 112.717; 12.894; 7.274
90; 118.49; 90
1048.3Jóźków, Jolanta; Medycki, Wojciech; Zaleski, Jacek; Jakubas, Ryszard; Bator, Grażyna; Ciunik, Zbigniew
Structure, phase transition and molecular motions in (C5H5NH)BiCl4
Physical Chemistry Chemical Physics, 2001, 3, 3222
7204902 CIFC80 H91 Cl N Na O14P 1 21/n 119.8693; 13.459; 30.405
90; 108.422; 90
7714.3Danil de Namor, Angela F.; Kowalska, Dorota; Castellano, Eduardo E.; Piro, Oscar E.; Sueros Velarde, Felix J.; Villanueva Salas, Jose
Lower rim calix(4)arene ketone derivatives and their interaction with alkali metal cations. Structural and thermodynamic (solution and complexation) characterisation of the tetraphenyl ketone derivative and its sodium complex
Physical Chemistry Chemical Physics, 2001, 3, 4010
7204903 CIFC76 H80 O8C 1 2/c 129.487; 24.884; 20.322
90; 115.49; 90
13460Danil de Namor, Angela F.; Kowalska, Dorota; Castellano, Eduardo E.; Piro, Oscar E.; Sueros Velarde, Felix J.; Villanueva Salas, Jose
Lower rim calix(4)arene ketone derivatives and their interaction with alkali metal cations. Structural and thermodynamic (solution and complexation) characterisation of the tetraphenyl ketone derivative and its sodium complex
Physical Chemistry Chemical Physics, 2001, 3, 4010
7204905 CIFC14 H10 I2 N2 O7 RuP 1 21/c 16.8645; 19.7584; 13.7107
90; 95.978; 90
1849.49Luukkanen, Saija; Haukka, Matti; Eskelinen, Esa; Pakkanen, Tapani A.; Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkiö, Pasi; Korppi-Tommola, Jouko
Photochemical reactivity of halogen-containing ruthenium‒dcbpy (dcbpy = 4,4'-dicarboxylic acid-2,2'-bipyridine) compounds, trans(Br)-[Ru(dcbpy)(CO)2Br2] and trans(I)-[Ru(dcbpy)(CO)2I2]
Physical Chemistry Chemical Physics, 2001, 3, 1992
7204907 CIFC6 H10 F6 Li N O6 S2P 1 21/n 19.55; 17.179; 9.784
90; 112.75; 90
1480.3Brouillette, Dany; Irish, Donald E.; Taylor, Nicholas J.; Perron, Gérald; Odziemkowski, Marek; Desnoyers, Jacques E.
Stable solvates in solution of lithium bis(trifluoromethylsulfone)imide in glymes and other aprotic solvents: Phase diagrams, crystallography and Raman spectroscopy
Physical Chemistry Chemical Physics, 2002, 4, 6063-6071
7205024 CIFAg5 I2 S3 SbP n n m10.9411; 13.449; 7.714
90; 90; 90
1135.09Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Physical Chemistry Chemical Physics, 2002, 4, 5888-5894
7205025 CIFAg5 I2 S3 SbP n n m10.9674; 13.52; 7.7392
90; 90; 90
1147.56Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Physical Chemistry Chemical Physics, 2002, 4, 5888-5894
7205026 CIFAg5 I2 S3 SbP n n m11.0033; 13.569; 7.746
90; 90; 90
1156.51Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Physical Chemistry Chemical Physics, 2002, 4, 5888-5894
7205027 CIFAg5 I2 S3 SbP n n m11.0243; 13.598; 7.7442
90; 90; 90
1160.92Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Physical Chemistry Chemical Physics, 2002, 4, 5888-5894
7205028 CIFAg5 I2 S3 SbP n n m11.0359; 13.612; 7.7424
90; 90; 90
1163.07Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Physical Chemistry Chemical Physics, 2002, 4, 5888-5894
7205029 CIFAg5 I2 S3 SbP n n m11.0602; 13.656; 7.7527
90; 90; 90
1170.95Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Physical Chemistry Chemical Physics, 2002, 4, 5888-5894
7205030 CIFAg5 I2 S3 SbP n n m11.071; 13.699; 7.7633
90; 90; 90
1177.39Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Physical Chemistry Chemical Physics, 2002, 4, 5888-5894
7207891 CIFC119 H104 N22 O12 Yb2P -112.755; 13.8809; 16.4661
104.344; 104.593; 99.8816
2646.82Sanguineti, Alessandro; Monguzzi, Angelo; Vaccaro, Gianfranco; Meinardi, Franco; Ronchi, Elisabetta; Moret, Massimo; Cosentino, Ugo; Moro, Giorgio; Simonutti, Roberto; Mauri, Michele; Tubino, Riccardo; Beverina, Luca
NIR emitting ytterbium chelates for colourless luminescent solar concentrators
Physical Chemistry Chemical Physics, 2012, 14, 6452-6455
7207892 CIFC42 H32 N11 O6 YbP -110.102; 12.5751; 16.8441
71.39; 75.122; 79.674
1948.81Sanguineti, Alessandro; Monguzzi, Angelo; Vaccaro, Gianfranco; Meinardi, Franco; Ronchi, Elisabetta; Moret, Massimo; Cosentino, Ugo; Moro, Giorgio; Simonutti, Roberto; Mauri, Michele; Tubino, Riccardo; Beverina, Luca
NIR emitting ytterbium chelates for colourless luminescent solar concentrators
Physical Chemistry Chemical Physics, 2012, 14, 6452-6455
7208023 CIFC19 H18 OP 1 21/n 17.5369; 10.941; 16.6813
90; 102.521; 90
1342.8Brogaard, Rasmus Y.; Schalk, Oliver; Boguslavskiy, Andrey E.; Enright, Gary D.; Hopf, Henning; Raev, Vitaly; Tarcoveanu, Eliza; Sølling, Theis I.; Stolow, Albert
The Paternò‒Büchi reaction: importance of triplet states in the excited-state reaction pathway
Physical Chemistry Chemical Physics, 2012, 14, 8572
7213049 CIFC26 H25 Cu3 Mo N6 O S4P 1 21/c 118.856; 13.736; 12.722
90; 90.156; 90
3295.1Hou, Hongwei; Ghee Ang, How; Gek Ang, Siau; Fan, Yaoting; Low, Michael K. M.; Ji, Wei; Wang Lee, Yiew
Synthesis, crystal structure and large third-order nonlinear optical properties of two novel nest-shaped clusters [MOS3Cu3(SCN)(Py)5] (M=Mo, W)
Physical Chemistry Chemical Physics, 1999, 1, 3145
7213065 CIFC19 H17 N3 O5P -112.812; 9.449; 8.199
111.55; 74.84; 111.21
851.1Hobley, Jonathan; Malatesta, Vincenzo; Millini, Roberto; Montanari, Luciano; O Neil Parker, Jr, Wallace
Proton exchange and isomerisation reactions of photochromic and reverse photochromic spiro-pyrans and their merocyanine forms
Physical Chemistry Chemical Physics, 1999, 1, 3259
7217109 CIFC3 H5 N3P c c n10.468; 13.484; 5.7549
90; 90; 90
812.3Antonio Jime´nez, Jose´; María Claramunt, Rosa; Mó, Otilia; Yáñez, Manuel; Wehrmann, Frank; Buntkowsky, Gerd; Limbach, Hans-Heinrich; Goddard, Richard; Elguero, Jose´
The structure of N-aminopyrazole in the solid state and in solution: an experimental and computational study
Physical Chemistry Chemical Physics, 1999, 1, 5113
7217110 CIFC70 H79 Cl N5 Na O8P 4 c c21.791; 21.791; 26.958
90; 90; 90
12801Danil de Namor, Angela F.; Castellano, Eduardo E.; Pulcha Salazar, Lupe E.; Piro, Oscar E.; Jafou, Olga
Thermodynamics of cation (alkali-metal) complexation by 5,11,17,23-tetra-tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]- calix(4)arene and the crystal structure‒superstructure of its 1:1 complex with sodium and acetonitrile
Physical Chemistry Chemical Physics, 1999, 1, 285
7217111 CIFC8 H16 N2 O4P 1 21/c 18.0254; 7.4851; 17.7967
90; 90.98; 90
1068.9Lunelli, Bruno; Soave, Raffaella; Destro, Riccardo
Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements
Physical Chemistry Chemical Physics, 1999, 1, 1469
7217112 CIFC4 H10 N O3P b c n21.6397; 8.3029; 7.1004
90; 90; 90
1275.7Lunelli, Bruno; Soave, Raffaella; Destro, Riccardo
Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements
Physical Chemistry Chemical Physics, 1999, 1, 1469
7217113 CIFC50 H61 F O4P 4/n :212.8581; 12.8581; 13.2833
90; 90; 90
2196.14Brouwer, Eric B.; Gougeon, Regis D. M.; Hirschinger, Je´rôme; Udachin, Kostantin A.; Harris, Robin K.; Ripmeester, John A.
Intermolecular distance measurements in supramolecular solids: 13C‒19F REDOR NMR spectroscopy of p-tert-butylcalix[4]arene‒fluorobenzene
Physical Chemistry Chemical Physics, 1999, 1, 4043
7221277 CIFCa10 H2 O26 V6P 63/m9.7405; 9.7405; 7.004
90; 90; 120
575.492Bauer Boechat, C.; Eon, J.G.; da Silva San Gil, R.A.; Malta Rossi, A.; de Castro Perez, C.A.
Structure of vanadate in calcium phosphate and vanadate apatite solid solutions
Physical Chemistry Chemical Physics, 2000, 2, 4225-4230
7221305 CIFC Cl N O2 S2P c a 2113.89; 7.286; 5.172
90; 90; 90
523.42Romano, R.M.; Della Vedova, C.O.; Boese, R.; Hildebrandt, P.
Structural and spectroscopic characterization of Cl C (O) S N S O. A theoretical and experimental study
Physical Chemistry Chemical Physics, 1999, 1, 2551-2557
7221623 CIF
HKL
Al6 Ca4 F2 O12R -3 :H17.323748; 17.323748; 7.000171
90; 90; 120
1819.38Zhiguo, Xia; Molokeev, Maxim; Oreshonkov, Alexander; Atuchin, Victor; Ru-Shi, Liu; Cheng, Dong
Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy
Physical Chemistry Chemical Physics, 2014, 16, 5952
7222335 CIFC12.864 Al54.0096 Cl36.864 F12.864 Na47.808 O384 Si137.99F d -3 m :224.76; 24.76; 24.76
90; 90; 90
15179.3Mellot-Draznieks, C.; Rodriguez-Carvajal, J.; Cox, D.E.; Cheetham, A.K.
Adsorption of chlorofluorocarbons in nanoporous solids: a combined powder neutron diffraction and computational study of C F Cl3 in NaY zeolite
Physical Chemistry Chemical Physics, 2003, 5, 1882-1887
7222416 CIFMo0.12 O5 V1.88P m m n :211.5439; 3.5714; 4.3362
90; 90; 90
178.772Haas, F.; Fuess, H.; Adams, A.H.; Schimanke, G.; Martin, M.; Buhrmester, T.
X-ray absorption and X-ray diffraction studies on molybdenum doped vanadium pentoxide
Physical Chemistry Chemical Physics, 2003, 5, 4317-4324
7222419 CIFNa3 O4 PF m -3 m7.5438; 7.5438; 7.5438
90; 90; 90
429.309Harrison, R.J.; Putnis, A.; Kockelmann, W.
Phase transition behaviour and equilibrium phase relations in the fast-ion conductor system (Na3 P O4) - (Na2 S O4)
Physical Chemistry Chemical Physics, 2002, 4, 3252-3259
7223849 CIFC10 H20 Cl NP 21 21 218.1634; 8.9539; 14.4292
90; 90; 90
1054.69Clough, Matthew T.; Geyer, Karolin; Hunt, Patricia A.; McIntosh, Alastair J. S.; Rowe, Rebecca; Welton, Tom; White, Andrew J. P.
Azoniaspiro salts: towards bridging the gap between room-temperature ionic liquids and molten salts
Phys. Chem. Chem. Phys., 2016
7223850 CIFC8 H18 Cl N OP b c a12.5408; 11.0072; 14.1345
90; 90; 90
1951.11Clough, Matthew T.; Geyer, Karolin; Hunt, Patricia A.; McIntosh, Alastair J. S.; Rowe, Rebecca; Welton, Tom; White, Andrew J. P.
Azoniaspiro salts: towards bridging the gap between room-temperature ionic liquids and molten salts
Phys. Chem. Chem. Phys., 2016
7225871 CIFC5 H9 Cl4 Fe N2P 21 21 219.1242; 13.8132; 9.0359
90; 90; 90
1138.83de Pedro, Imanol; Fabelo, Oscar; Garcia Saiz, Abel; Vallcorba, Oriol; Junquera, Javier; Blanco, Jesus A.; Waerenborgh, João C.; Andreica, Daniel; Wildes, Andrew; Fernandez-Diaz, Maria Teresa; Rogriguez, Jesus
Dynamically Slow Solid-to-Solid Phase Transition Induced by Thermal Treatment on DimimFeCl4 Magnetic Ionic Liquid
Phys. Chem. Chem. Phys., 2016
7225872 CIFC5 H9 Cl4 Fe N2P 1 21/c 114.1391; 13.7039; 13.2935
90; 115.539; 90
2324.09de Pedro, Imanol; Fabelo, Oscar; Garcia Saiz, Abel; Vallcorba, Oriol; Junquera, Javier; Blanco, Jesus A.; Waerenborgh, João C.; Andreica, Daniel; Wildes, Andrew; Fernandez-Diaz, Maria Teresa; Rogriguez, Jesus
Dynamically Slow Solid-to-Solid Phase Transition Induced by Thermal Treatment on DimimFeCl4 Magnetic Ionic Liquid
Phys. Chem. Chem. Phys., 2016
7225873 CIFC5 H9 Cl4 Fe N2P 1 21 16.5434; 14.0286; 6.5314
90; 89.921; 90
599.55de Pedro, Imanol; Fabelo, Oscar; Garcia Saiz, Abel; Vallcorba, Oriol; Junquera, Javier; Blanco, Jesus A.; Waerenborgh, João C.; Andreica, Daniel; Wildes, Andrew; Fernandez-Diaz, Maria Teresa; Rogriguez, Jesus
Dynamically Slow Solid-to-Solid Phase Transition Induced by Thermal Treatment on DimimFeCl4 Magnetic Ionic Liquid
Phys. Chem. Chem. Phys., 2016
7226004 CIFC84 H122 N4 O17 S Si2 ZnP -111.4105; 17.6824; 22.7971
79.762; 89.224; 74.592
4361Alam, Md. M.; Bolze, F.; Daniel, C.; Flamigni, L.; Gourlaouen, C.; Heitz, V.; Jenni, S.; Schmitt, J.; Sour, A.; Ventura, B.
π-Extended diketopyrrolopyrrole‒porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies
Phys. Chem. Chem. Phys., 2016
7226121 CIF
HKL
Bi2 CaC m c m4.697; 17.069; 4.6127
90; 90; 90
369.81Winiarski, M.J.; Wiendlocha, B.; Golab, S.; Kushwaha, S.K.; Wisniewski, P.; Kaczorowski, D.; Thompson, J.D.; Cava, R.J.; Klimczuk, T.
Superconductivity in CaBi2
Physical Chemistry Chemical Physics, 2016, 18, 21737-21745
7228030 CIFC25 H22 N2P -18.1532; 10.2921; 12.9838
66.763; 88.564; 73.285
953.98Fu, Hongyu; Xu, Ning; Pan, Yi-Ming; Lu, Xiao-Lin; Xia, Min
Emission behaviours of novel V- and X-shaped fluorophores in response to pH and force stimuli
Phys. Chem. Chem. Phys., 2017

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