Crystallography Open Database

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7211282 CIFC141 H77 Cl2 N5 Na2 O12C 1 c 126.826; 16.3245; 24.427
90; 93.108; 90
10681.4Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.
Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.
Physical chemistry chemical physics : PCCP, 2013, 15, 9136-9144
7211283 CIFC144 H68 Cl4 N2 P4P 1 21/c 111.9324; 23.1418; 17.7613
90; 99.424; 90
4838.4Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.
Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.
Physical chemistry chemical physics : PCCP, 2013, 15, 9136-9144
7211284 CIFC86 H42 Cl4 N4C 1 2/c 129.656; 13.5007; 14.8007
90; 113.549; 90
5432.3Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.
Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.
Physical chemistry chemical physics : PCCP, 2013, 15, 9136-9144
7211285 CIFC51 H44 B Cl6 F2 N5 SP -112.8751; 15.0096; 15.4142
113.342; 107.797; 99.46
2461.4Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Harrington, Ross W.
Tuning the Förster overlap integral: energy transfer over 20 Ångstroms from a pyrene-based donor to borondipyrromethene (Bodipy).
Physical chemistry chemical physics : PCCP, 2013, 15, 9854-9861
7211286 CIFC4 H9 O3 Re SP 1 21 15.7787; 17.0131; 7.9775
90; 90.043; 90
784.3Saleh, Nidal; Zrig, Samia; Roisnel, Thierry; Guy, Laure; Bast, Radovan; Saue, Trond; Darquié, Benoît; Crassous, Jeanne
A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations.
Physical chemistry chemical physics : PCCP, 2013, 15, 10952-10959
7211287 CIFC39 H24 Bi N3 S6P 1 21/n 116.95; 9.6195; 20.795
90; 93.618; 90
3383.9Liu, Gao-Yan; Xu, Ling-Yun; Zhou, Feng; Zhang, Yong; Li, Hua; Xu, Qing Feng; Lu, Jian Mei
Dynamic random access memory devices based on bismuth sulfide nanoplates prepared from a single source precursor.
Physical chemistry chemical physics : PCCP, 2013, 15, 11554-11558
7211288 CIFF1.159 H0.841 Mn O0.841P n n 24.7127; 5.203; 3.2439
90; 90; 90
79.54Ben Yahia, Hamdi; Shikano, Masahiro; Kobayashi, Hironori; Avdeev, Maxim; Liu, Samuel; Ling, Chris D.
Synthesis and characterization of the crystal structure and magnetic properties of the hydroxyfluoride MnF(2-x)(OH)x (x ~ 0.8).
Physical chemistry chemical physics : PCCP, 2013, 15, 13061-13069
7211289 CIFC25 H24 N2P 1 21/c 19.692; 19.705; 21.494
90; 100.178; 90
4040.3Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211290 CIFC25 H24 N2P 1 21/c 136.809; 12.205; 8.9185
90; 95.551; 90
3987.9Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211291 CIFC50 H46 N4P 1 21/n 112.6166; 12.1515; 26.519
90; 98.306; 90
4023Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211292 CIFC50 H46 N4 O2P 1 21/n 18.8877; 23.4338; 10.4997
90; 114.417; 90
1991.21Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211293 CIFC50 H46 N4 O2C 1 2/c 118.7885; 10.0808; 21.5264
90; 102.418; 90
3981.78Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211294 CIFC50 H46 N4 O2I 1 2/a 116.1305; 15.4759; 16.6219
90; 94.267; 90
4137.9Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211295 CIFC50 H46 N4 O2P 1 21/c 116.0313; 30.9627; 16.5171
90; 93.792; 90
8180.7Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211296 CIFC50 H46 N4P -112.1735; 12.2821; 15.1686
111.605; 101.149; 98.891
2004.46Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Physical chemistry chemical physics : PCCP, 2013, 15, 7848-7853
7211297 CIFC27 H15 Cl3 N4 O2 SP -17.4931; 10.855; 15.27
86.57; 88.5; 79.38
1218.4Chen, Songhua; Qin, Zhihong; Liu, Taifeng; Wu, Xingzhi; Li, Yongjun; Liu, Huibiao; Song, Yinglin; Li, Yuliang
Aggregation-induced emission on benzothiadiazole dyads with large third-order optical nonlinearity.
Physical chemistry chemical physics : PCCP, 2013, 15, 12660-12666
7211298 CIFB2 H19.69 Mg N5.85P -3 1 c13.8385; 13.8385; 7.8284
90; 90; 120
1298.32He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping
Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.
Physical chemistry chemical physics : PCCP, 2013, 15, 10487-10493
7211299 CIFB H6 Li NP 21 21 217.693; 11.9132; 6.8954
90; 90; 90
631.95He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping
Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.
Physical chemistry chemical physics : PCCP, 2013, 15, 10487-10493
7211300 CIFB3 H16 Li3 N2P 1 21 17.8984; 7.0663; 7.4985
90; 93.339; 90
417.8He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping
Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.
Physical chemistry chemical physics : PCCP, 2013, 15, 10487-10493
7211301 CIFC24 H18 N4 O3P 1 2/c 127.6303; 4.10757; 19.1097
90; 110.163; 90
2035.91Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M
The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.
Physical chemistry chemical physics : PCCP, 2013, 15, 13013-13023
7211302 CIFC26 H22 N4 O2P 1 21/n 14.3137; 9.9807; 25.5817
90; 94.618; 90
1097.81Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M
The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.
Physical chemistry chemical physics : PCCP, 2013, 15, 13013-13023
7211303 CIFC25 H20 N4 O2P 1 2/c 127.4458; 4.3843; 19.1157
90; 110.267; 90
2157.8Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M
The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.
Physical chemistry chemical physics : PCCP, 2013, 15, 13013-13023
7211304 CIFC12 H9 N2 OP -14.1838; 9.5677; 12.2486
96.676; 91.076; 93.139
486.09Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M
The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.
Physical chemistry chemical physics : PCCP, 2013, 15, 13013-13023
7211305 CIFC35 H51 Ca N5 O19 S3P -19.9974; 13.0768; 18.1443
98.349; 94.887; 111.453
2159.6Spies, Christian; Finkler, Björn; Acar, Nursel; Jung, Gregor
Solvatochromism of pyranine-derived photoacids.
Physical chemistry chemical physics : PCCP, 2013, 15, 19893-19905
7211306 CIFC8 H12 Ag N5 O3P -16.2877; 7.7823; 12.5635
88.036; 89.839; 76.687
597.89Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan
Room-temperature silver-containing liquid metal salts with nitrate anions.
Physical chemistry chemical physics : PCCP, 2013, 15, 18934-18943
7211307 CIFC14 H24 Ag N5 O3P 1 21/c 116.434; 7.8736; 13.8845
90; 106.748; 90
1720.4Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan
Room-temperature silver-containing liquid metal salts with nitrate anions.
Physical chemistry chemical physics : PCCP, 2013, 15, 18934-18943
7211308 CIFC30 H60 Ag N5 O5P -14.5579; 8.222; 23.099
89.274; 87.415; 78.188
846.44Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan
Room-temperature silver-containing liquid metal salts with nitrate anions.
Physical chemistry chemical physics : PCCP, 2013, 15, 18934-18943
7211309 CIFC20 H19 Cl2 N3 OF d d 229.305; 35.039; 7.0828
90; 90; 90
7272.7Yan, Dongpeng; Fan, Guoling; Guan, Yan; Meng, Qingyun; Li, Congju; Wang, Jiaona
Tuning solid-state blue and red luminescence by the formation of solvate crystals.
Physical chemistry chemical physics : PCCP, 2013, 15, 19845-19852
7211310 CIFC26 H18 Cl6 N2 O2P -15.6826; 10.3721; 12.1384
70.264; 89.299; 82.447
667.18Yan, Dongpeng; Fan, Guoling; Guan, Yan; Meng, Qingyun; Li, Congju; Wang, Jiaona
Tuning solid-state blue and red luminescence by the formation of solvate crystals.
Physical chemistry chemical physics : PCCP, 2013, 15, 19845-19852
7211490 CIFC14 H9 N2 P S2P b c a14.5748; 7.2463; 24.444
90; 90; 90
2581.6Hey, Jakob; Leusser, Dirk; Kratzert, Daniel; Fliegl, Heike; Dieterich, Johannes M.; Mata, Ricardo A.; Stalke, Dietmar
Heteroaromaticity approached by charge density investigations and electronic structure calculations.
Physical chemistry chemical physics : PCCP, 2013, 15, 20600-20610
7211859 CIFC57.5 H64.25 F12 N9.25 O0.25 P2 RuP -116.6339; 17.8896; 23.0113
99.969; 102.875; 112.505
5907.8Kuhnt, Christian; Karnahl, Michael; Tschierlei, Stefanie; Griebenow, Kristin; Schmitt, Michael; Schäfer, Bernhard; Krieck, Sven; Görls, Helmar; Rau, Sven; Dietzek, Benjamin; Popp, Jürgen
Substitution-controlled ultrafast excited-state processes in Ru-dppz-derivatives.
Physical chemistry chemical physics : PCCP, 2010, 12, 1357-1368
7211896 CIFC13 H14 N2P 21 21 215.9003; 9.5998; 19.1346
90; 90; 90
1083.82Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David
A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.
Physical chemistry chemical physics : PCCP, 2010, 12, 3824-3833
7211897 CIFC13 H16 Cl2 N2P 1 2/n 16.0828; 4.5346; 24.586
90; 90.694; 90
678.1Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David
A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.
Physical chemistry chemical physics : PCCP, 2010, 12, 3824-3833
7211898 CIFC39 H46 Cl2 N6 OC 1 2 125.6208; 5.7067; 13.7826
90; 118.962; 90
1763.14Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David
A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.
Physical chemistry chemical physics : PCCP, 2010, 12, 3824-3833
7212128 CIFC9 H17 I N2P b c a13.0165; 9.4458; 18.5173
90; 90; 90
2276.73Cui, Yugang; Biondi, Ilaria; Chaubey, Manish; Yang, Xue; Fei, Zhaofu; Scopelliti, Rosario; Hartinger, Christian G.; Li, Yongdan; Chiappe, Cinzia; Dyson, Paul J.
Nitrile-functionalized pyrrolidinium ionic liquids as solvents for cross-coupling reactions involving in situ generated nanoparticle catalyst reservoirs.
Physical chemistry chemical physics : PCCP, 2010, 12, 1834-1841
7212135 CIFC19 H20 N8P 1 21/c 15.8827; 17.349; 18.563
90; 103.9; 90
1839Xue, Fumin; Ma, Yan; Fu, Limin; Hao, Rui; Shao, Guangsheng; Tang, Minxian; Zhang, Jianping; Wang, Yuan
A europium complex with enhanced long-wavelength sensitized luminescent properties.
Physical chemistry chemical physics : PCCP, 2010, 12, 3195-3202
7212136 CIFC23 H28 N8P b c n16.807; 16.647; 7.6875
90; 90; 90
2150.9Xue, Fumin; Ma, Yan; Fu, Limin; Hao, Rui; Shao, Guangsheng; Tang, Minxian; Zhang, Jianping; Wang, Yuan
A europium complex with enhanced long-wavelength sensitized luminescent properties.
Physical chemistry chemical physics : PCCP, 2010, 12, 3195-3202
7212137 CIFC35 H43 B N2 Ni O2P 1 21/n 116.834; 12.107; 17.066
90; 114.63; 90
3161.8Bartosik, Joanna; Mudring, Anja-Verena
[Ni(tmen)(acac)][B(Ph)4] a probe for the anion basicity of ionic liquids.
Physical chemistry chemical physics : PCCP, 2010, 12, 4005-4011
7212147 CIFC9 H20 Cl4 Fe NP 63 m c8.223; 8.223; 13.03
90; 90; 120
763.02Krieger, Brenna M.; Lee, Heather Y.; Emge, Thomas J.; Wishart, James F.; Castner, Jr, Edward W
Ionic liquids and solids with paramagnetic anions.
Physical chemistry chemical physics : PCCP, 2010, 12, 8919-8925
7212148 CIFC13 H30 Cl4 Fe NP c a 2115.366; 14.861; 17.361
90; 90; 90
3964.5Krieger, Brenna M.; Lee, Heather Y.; Emge, Thomas J.; Wishart, James F.; Castner, Jr, Edward W
Ionic liquids and solids with paramagnetic anions.
Physical chemistry chemical physics : PCCP, 2010, 12, 8919-8925
7212165 CIFC20 H17 F6 N3 O4 S2P 1 21/c 110.807; 15.6746; 13.6445
90; 90.318; 90
2311.3Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J.
Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.
Physical chemistry chemical physics : PCCP, 2010, 12, 1842-1853
7212166 CIFC21 H19 F6 N3 O4 S2P 1 21/c 110.8851; 15.9998; 13.8814
90; 91.766; 90
2416.4Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J.
Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.
Physical chemistry chemical physics : PCCP, 2010, 12, 1842-1853
7212175 CIFC12 H9 Cl N4P 1 21/n 14.9073; 24.24; 9.3569
90; 93.236; 90
1111.26Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal
Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
Physical chemistry chemical physics : PCCP, 2010, 12, 5126-5139
7212176 CIFC12 H9 Cl N4P 1 21/n 114.719; 4.9706; 15.8872
90; 111.317; 90
1082.82Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal
Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
Physical chemistry chemical physics : PCCP, 2010, 12, 5126-5139
7212177 CIFC12 H9 I N4P 1 21/n 115.2864; 4.9202; 16.7267
90; 114.466; 90
1145.09Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal
Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
Physical chemistry chemical physics : PCCP, 2010, 12, 5126-5139
7212202 CIFC10 H23 Cl N2 O Si2P 1 21/c 115.1593; 8.54934; 12.6684
90; 103.13; 90
1598.93Niedermeyer, Heiko; Ab Rani, Mohd Azri; Lickiss, Paul D.; Hallett, Jason P.; Welton, Tom; White, Andrew J. P.; Hunt, Patricia A.
Understanding siloxane functionalised ionic liquids.
Physical chemistry chemical physics : PCCP, 2010, 12, 2018-2029
7212245 CIFO3 Sr TiP m -3 m3.905; 3.905; 3.905
90; 90; 90
59.547Longo, Valéria Moraes; das Graça Sampaio Costa, Maria; Zirpole Simões, Alexandre; Rosa, Ieda Lúcia Viana; Santos, Carlos Oliveira Paiva; Andrés, Juan; Longo, Elson; Varela, José Arana
On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding.
Physical chemistry chemical physics : PCCP, 2010, 12, 7566-7579
7212280 CIFC23 H31 N O5P -19.051; 9.834; 12.765
74.69; 89.45; 76.56
1064.2Bica, Katharina; Rijksen, Christiaan; Nieuwenhuyzen, Mark; Rogers, Robin D.
In search of pure liquid salt forms of aspirin: ionic liquid approaches with acetylsalicylic acid and salicylic acid.
Physical chemistry chemical physics : PCCP, 2010, 12, 2011-2017
7212329 CIFC6 H12 I O Re S3P 21 21 218.9219; 10.0914; 13.6763
90; 90; 90
1231.34De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
Physical chemistry chemical physics : PCCP, 2010, 12, 8792-8803
7212330 CIFC8 H17 O Re S4P 21 21 218.1147; 10.5897; 16.4388
90; 90; 90
1412.62De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
Physical chemistry chemical physics : PCCP, 2010, 12, 8792-8803
7212331 CIFC8 H17 O Re S4P 1 21/n 18.1618; 16.1619; 10.9861
90; 102.115; 90
1416.9De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
Physical chemistry chemical physics : PCCP, 2010, 12, 8792-8803
7212338 CIFC57 H54 Cl N4 O12 RhP -110.014; 17.88; 18.207
101.013; 97.413; 96.628
3140.2Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki
Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.
Physical chemistry chemical physics : PCCP, 2010, 12, 8968-8976
7212339 CIFC50 H42 Cl N4 O5 RhC 1 2/c 123.601; 9.222; 39.715
90; 91.825; 90
8640Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki
Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.
Physical chemistry chemical physics : PCCP, 2010, 12, 8968-8976
7212400 CIFC43 H34 N4P 1 21/a 116.5817; 11.9938; 17.3483
90; 100.137; 90
3396.33Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi
Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.
Physical chemistry chemical physics : PCCP, 2010, 12, 7772-7774
7212401 CIFC42 H34 N4 O2P 1 21/a 116.5256; 12.1737; 17.4298
90; 100.75; 90
3444.95Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi
Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.
Physical chemistry chemical physics : PCCP, 2010, 12, 7772-7774
7212497 CIFC11 H7 N S4P 1 21/a 111.767; 8.302; 12.991
90; 111.53; 90
1180.5Riobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; Berclaz, Théo; Geoffroy, Michel
Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies.
Physical chemistry chemical physics : PCCP, 2010, 12, 9650-9660
7212614 CIFC4 H5 F O2P 1 21/n 15.2191; 10.1429; 9.1807
90; 98.605; 90
480.53Belova, Natalya V.; Oberhammer, Heinz; Zeng, Xiaoqing; Gerken, Michael; Willner, Helge; Berger, Raphael J. F.; Hayes, Stuart A.; Mitzel, Norbert W.
The keto/enol tautomerism in acetoacetyl fluoride: properties, spectroscopy, and gas-phase and crystal structures of the enol form.
Physical chemistry chemical physics : PCCP, 2010, 12, 11445-11453
7212697 CIFC15 H14 OP 1 21/c 19.4756; 5.6597; 21.2859
90; 96.472; 90
1134.27Lima, Carlos F. R. A. C.; Sousa, Carlos A. D.; Rodriguez-Borges, José E; Melo, André; Gomes, Lígia R; Low, John N.; Santos, Luís M N B F
The role of aromatic interactions in the structure and energetics of benzyl ketones.
Physical chemistry chemical physics : PCCP, 2010, 12, 11228-11237
7212709 CIFC12 H26 N2 O4P 15.2357; 5.4251; 13.5733
87.416; 88.994; 69.431
360.593Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Physical chemistry chemical physics : PCCP, 2010, 12, 8466-8477
7212710 CIFC10 H22 N2 O4 SP 1 21 19.8965; 4.6963; 16.1188
90; 106.989; 90
716.46Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Physical chemistry chemical physics : PCCP, 2010, 12, 8466-8477
7212711 CIFC10 H22 N2 O4P 15.1725; 5.3955; 12.3952
92.631; 94.747; 113.103
315.93Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Physical chemistry chemical physics : PCCP, 2010, 12, 8466-8477
7212713 CIFC22 H43 Mo12 N5 O40 P Zn4P b c a16.8676; 22.335; 40.007
90; 90; 90
15072Rodriguez Albelo, L. Marleny; Ruiz-Salvador, A Rabdel; Lewis, Dewi W.; Gómez, Ariel; Mialane, Pierre; Marrot, Jérome; Dolbecq, Anne; Sampieri, Alvaro; Mellot-Draznieks, Caroline
Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and epsilon-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach.
Physical chemistry chemical physics : PCCP, 2010, 12, 8632-8639
7212737 CIFC43 H45 N O2 SP -111.5674; 11.8696; 13.9863
106.21; 102.5; 94.14
1782.2Aguiar, Francisco A.; Campos, Rui; Wang, Changsheng; Jitchati, Rukkiat; Batsanov, Andrei S.; Bryce, Martin R.; Kataky, Ritu
Comparative electrochemical and impedance studies of self-assembled rigid-rod molecular wires and alkanethiols on gold substrates.
Physical chemistry chemical physics : PCCP, 2010, 12, 14804-14811
7212900 CIFC3 H7 N O3P 21 21 29.9244; 10.369; 4.038
90; 90; 90
415.53Dobrowolski, Jan Cz; Jamróz, Michał H; Kołos, Robert; Rode, Joanna E.; Cyrański, Michał K; Sadlej, Joanna
IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations.
Physical chemistry chemical physics : PCCP, 2010, 12, 10818-10830
7212901 CIFC14 H20 B F2 N O2P 1 21/n 16.6681; 21.4324; 9.898
90; 102.551; 90
1380.75Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.
Physical chemistry chemical physics : PCCP, 2010, 12, 13126-13136
7212902 CIFC14 H20 B F2 N O2P 1 21/n 16.6681; 21.4324; 9.898
90; 102.551; 90
1380.75Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.
Physical chemistry chemical physics : PCCP, 2010, 12, 13126-13136
7212903 CIFC19 H23 Cl N2 OP 21 21 218.9347; 12.25; 16.332
90; 90; 90
1787.5Clayden, Jonathan; Hennecke, Ulrich; Vincent, Mark A.; Hillier, Ian H.; Helliwell, Madeleine
The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas.
Physical chemistry chemical physics : PCCP, 2010, 12, 15056-15064
7212904 CIFC20 H17 N S4P 1 21/c 117.489; 7.8855; 14.54
90; 108.37; 90
1903Mo, Hong; Radke, Karla R.; Ogawa, Katsu; Heth, Christopher L.; Erpelding, Brett T.; Rasmussen, Seth C.
Solution and solid-state properties of highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligothiophenes.
Physical chemistry chemical physics : PCCP, 2010, 12, 14585-14595
7212905 CIFCa9.8 Cd0.2 O26 P6P 63/m9.432573; 9.432573; 6.883337
90; 90; 120
530.38Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.
Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.
Physical chemistry chemical physics : PCCP, 2010, 12, 15490-15500
7212906 CIFCa8.77 Cd1.23 O26 P6P 63/m9.422709; 9.422709; 6.865845
90; 90; 120
527.93Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.
Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.
Physical chemistry chemical physics : PCCP, 2010, 12, 15490-15500
7214129 CIFC21 H29 F6 N2 P SP 1 21 18.459; 15.354; 8.964
90; 94.69; 90
1160.3Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha
Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.
Physical chemistry chemical physics : PCCP, 2014, 16, 1208-1226
7214130 CIFC19 H25 Br N2 SP 21 21 2112.0601; 12.5854; 12.9527
90; 90; 90
1965.98Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha
Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.
Physical chemistry chemical physics : PCCP, 2014, 16, 1208-1226
7214131 CIFC40 H60 N2 O6P -15.097; 10.746; 16.604
96.374; 94.825; 97.872
890.7Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.
Structure-property relationship of anilino-squaraines in organic solar cells.
Physical chemistry chemical physics : PCCP, 2014, 16, 1067-1077
7214132 CIFC30 H40 N2 O6P 1 21/c 15.6706; 16.8421; 14.3536
90; 97.943; 90
1357.69Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.
Structure-property relationship of anilino-squaraines in organic solar cells.
Physical chemistry chemical physics : PCCP, 2014, 16, 1067-1077
7214133 CIFC13 H11 N3 O6C 1 2/c 129.713; 4.9822; 25.526
90; 136.84; 90
2584.8Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.
Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.
Physical chemistry chemical physics : PCCP, 2014, 16, 1150-1160
7214134 CIFC13 H12 N2 O6P n a 2112.8093; 13.1563; 7.4708
90; 90; 90
1259Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.
Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.
Physical chemistry chemical physics : PCCP, 2014, 16, 1150-1160
7214135 CIFC47 H18 Co F15 N6P -113.638; 16.772; 20.382
71.783; 80.567; 87.282
4369Lei, Haitao; Han, Ali; Li, Fengwang; Zhang, Meining; Han, Yongzhen; Du, Pingwu; Lai, Wenzhen; Cao, Rui
Electrochemical, spectroscopic and theoretical studies of a simple bifunctional cobalt corrole catalyst for oxygen evolution and hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 1883-1893
7214136 CIFC22 H18 N4 OP 1 21 16.0346; 19.3933; 7.4728
90; 94.931; 90
871.31Bronner, Catherine; Wenger, Oliver S.
Long-range proton-coupled electron transfer in phenol-Ru(2,2'-bipyrazine)3(2+) dyads.
Physical chemistry chemical physics : PCCP, 2014, 16, 3617-3622
7214310 CIFC32 H52 Cl2 Co2 N10 O11P 1 21/n 18; 13.5322; 19.2803
90; 92.183; 90
2085.72Wakerley, David W.; Reisner, Erwin
Development and understanding of cobaloxime activity through electrochemical molecular catalyst screening.
Physical chemistry chemical physics : PCCP, 2014, 16, 5739-5746
7214311 CIFC11 H16 Br3 N3 O2P 1 21/n 15.8059; 19.4214; 13.5907
90; 96.284; 90
1523.26Rosokha, Sergiy V.; Vinakos, Michael K.
Halogen bond-assisted electron transfer reactions of aliphatic bromosubstituted electrophiles.
Physical chemistry chemical physics : PCCP, 2014, 16, 1809-1813
7214450 CIFC10 H20 Fe N8 O10P -19.1747; 9.2567; 10.6372
84.289; 84.409; 79.246
880.24Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214451 CIFC10 H20 Fe N8 O10P -19.1722; 9.5972; 10.5527
84.837; 83.709; 80.095
907.17Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214452 CIFC10 H20 Fe N8 O10P -19.1837; 9.5706; 10.6018
84.936; 83.959; 79.849
909.83Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214453 CIFC10 H20 Fe N8 O10P -19.2092; 9.2785; 10.6971
84.406; 84.601; 79.076
890.53Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214454 CIFC15 H12 O SP 1 21/c 112.4853; 7.2462; 13.1368
90; 98.118; 90
1176.59Pietrzak, Mariusz; Dobkowski, Jacek; Gorski, Alexandr; Gawinkowski, Sylwester; Kijak, Michał; Luboradzki, Roman; Hansen, Poul Erik; Waluk, Jacek
Arresting consecutive steps of a photochromic reaction: studies of β-thioxoketones combining laser photolysis with NMR detection.
Physical chemistry chemical physics : PCCP, 2014, 16, 9128-9137
7214455 CIFC16 H16 N4P -15.8977; 7.4177; 30.865
91.949; 92.578; 94.343
1344.1Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis
Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.
Physical chemistry chemical physics : PCCP, 2014, 16, 9064-9073
7214456 CIFC16 H16 N4P 1 21/n 15.7857; 16.921; 13.706
90; 98.453; 90
1327.2Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis
Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.
Physical chemistry chemical physics : PCCP, 2014, 16, 9064-9073
7215121 CIFC6 H10 K Li2 Mo N O11P 1 21/c 17.9807; 8.5886; 20.424
90; 96.724; 90
1390.3Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish
Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.
Physical chemistry chemical physics : PCCP, 2012, 14, 15579-15592
7215122 CIFC6 H10 Li2 Mo N O11 RbP 1 21/c 17.9395; 8.6813; 20.6799
90; 96.707; 90
1415.61Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish
Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.
Physical chemistry chemical physics : PCCP, 2012, 14, 15579-15592
7215123 CIFC12 H12 Cs2 Li4 Mo2 N2 O22P 1 2/c 114.0195; 13.7541; 7.7115
90; 102.829; 90
1449.9Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish
Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.
Physical chemistry chemical physics : PCCP, 2012, 14, 15579-15592
7215124 CIFC15 H10 O2P 1 21/n 13.834; 9.298; 28.774
90; 90.15; 90
1025.7Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone
Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.
Physical chemistry chemical physics : PCCP, 2012, 14, 10187-10195
7215125 CIFC15 H10 O2P 1 21/n 13.81; 9.29; 28.77
90; 90.51; 90
1018.3Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone
Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.
Physical chemistry chemical physics : PCCP, 2012, 14, 10187-10195
7215126 CIFC15 H10 O2P 1 21/n 13.879; 9.341; 28.998
90; 90.53; 90
1050.7Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone
Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.
Physical chemistry chemical physics : PCCP, 2012, 14, 10187-10195
7215127 CIFC13 H10 N2 OP 1 21/c 116.8136; 4.719; 12.9222
90; 102.45; 90
1001.18Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi
Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.
Physical chemistry chemical physics : PCCP, 2012, 14, 16448-16457
7215128 CIFC13 H10 N2 OP 1 21 13.7658; 22.03; 5.801
90; 94.516; 90
479.8Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi
Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.
Physical chemistry chemical physics : PCCP, 2012, 14, 16448-16457
7215190 CIFGe Li10 P2 S12P 42/n m c :18.652; 8.652; 12.582
90; 90; 90
941.9Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.
Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.
Physical chemistry chemical physics : PCCP, 2013, 15, 11620-11622
7215191 CIFGe Li10 P2 S12P 42/n m c :18.719; 8.719; 12.639
90; 90; 90
960.8Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.
Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.
Physical chemistry chemical physics : PCCP, 2013, 15, 11620-11622
7215229 CIFC56 H47 B F2 N4 OP -111.0667; 13.6645; 16.468
73.484; 86.016; 72.07
2271.16Singh, Saumya; Venugopalan, Vijay; Krishnamoorthy, Kothandam
Organic soluble and uniform film forming oligoethylene glycol substituted BODIPY small molecules with improved hole mobility.
Physical chemistry chemical physics : PCCP, 2014, 16, 13376-13382
7215274 CIFFe2 La0.54 O6.64 Sr2.46I 4/m m m3.93012; 3.93012; 20.4479
90; 90; 90
315.835Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Physical chemistry chemical physics : PCCP, 2014, 16, 10875-10882
7215275 CIFFe2 La0.54 O7 Sr2.46I 4/m m m3.87762; 3.87762; 20.2102
90; 90; 90
303.879Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Physical chemistry chemical physics : PCCP, 2014, 16, 10875-10882

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