Crystallography Open Database

Result: there are 1301 entries in the selection

Switch to the old layout of the page

Download all results as: list of COD numbers | list of CIF URLs | data in CSV format | archive of CIF files (ZIP)

Searching journal of publication like 'Physical chemistry chemical physics : PCCP'

Blue left arrow Blue left arrow First | Blue left arrow Previous 50 | of 27 | Next 50 Blue right arrow | Last Blue right arrow Blue right arrow | Display 5 20 50 100 200 300 500 1000 entries per page

COD ID Blue up arrow Links Formula Up arrow Space group Up arrow Cell parameters Cell volume Up arrow Bibliography
7227392 CIFC4 H4 Li2 O6C 1 2 114.095; 4.8107; 10.788
90; 135.458; 90		513.1Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227393 CIFC4 H4 Li2 O6C 1 2 114.639; 4.9393; 10.379
90; 132.027; 90		557.5Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227394 CIFC4 H2 Li2 O6C 1 2 115.181; 4.9938; 10.405
90; 131.943; 90		586.73Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227395 CIFC4 H4 Li2 O6C 1 2 114.477; 4.9154; 10.425
90; 132.46; 90		547.3Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227396 CIFC4 H4 Li2 O6C 1 2 114.024; 4.789; 10.837
90; 135.927; 90		506.3Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227397 CIFC4 H4 Li2 O6C 1 2 114.67; 4.946; 10.365
90; 131.97; 90		559.2Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227398 CIFC4 H4 Li2 O6C 1 2 114.231; 4.856; 10.642
90; 134.235; 90		526.9Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227399 CIFC4 H4 Li2 O6C 1 2 114.126; 4.8218; 10.753
90; 135.162; 90		516.4Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.
Hidden negative linear compressibility in lithium l-tartrate.
Physical chemistry chemical physics : PCCP, 2017, 19, 3544-3549
7227454 CIFC13 H15 F6 P RuP 21 21 218.7719; 12.685; 12.779
90; 90; 90		1421.9Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki
Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.
Physical chemistry chemical physics : PCCP, 2017, 19, 4352-4359
7227455 CIFC15 H11 N3 RuP 1 21/n 17.2375; 17.759; 20.303
90; 97.97; 90		2584.4Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki
Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.
Physical chemistry chemical physics : PCCP, 2017, 19, 4352-4359
7227481 CIFC83 H24 O2P 1 21/c 118.8302; 13.26542; 18.4305
90; 105.958; 90		4426.36Xue, Hong-Tao; Boschetto, Gabriele; Krompiec, Michal; Morse, Graham E.; Tang, Fu-Ling; Skylaris, Chris-Kriton
Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.
Physical chemistry chemical physics : PCCP, 2017, 19, 5617-5628
7227530 CIFC49 H22 Co F15 N6 O2C 1 2/c 130.225; 16.6117; 31.83
90; 116.663; 90		14282Xu, Liang; Lei, Haitao; Zhang, Zongyao; Yao, Zhen; Li, Jianfeng; Yu, Zhiyong; Cao, Rui
The effect of the trans axial ligand of cobalt corroles on water oxidation activity in neutral aqueous solutions.
Physical chemistry chemical physics : PCCP, 2017, 19, 9755-9761
7227531 CIFC34 H27 F2 N O2 Pt SiP -19.181; 9.435; 18.057
97.901; 104.26; 102.17		1452Cho, Yang-Jin; Kim, So-Yoen; Son, Ho-Jin; Cho, Dae Won; Kang, Sang Ook
Steric effect on excimer formation in planar Pt(ii) complexes.
Physical chemistry chemical physics : PCCP, 2017, 19, 5486-5494
7227532 CIFC16 H13 F2 N O2 PtP 1 21/n 110.3177; 7.676; 19.0308
90; 92.402; 90		1505.9Cho, Yang-Jin; Kim, So-Yoen; Son, Ho-Jin; Cho, Dae Won; Kang, Sang Ook
Steric effect on excimer formation in planar Pt(ii) complexes.
Physical chemistry chemical physics : PCCP, 2017, 19, 5486-5494
7227539 CIFC14 H12 B F2 N O2P 1 21/c 115.2729; 6.9098; 23.4483
90; 91.266; 90		2474Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys
Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.
Physical chemistry chemical physics : PCCP, 2017, 19, 5705-5708
7227540 CIFC15 H15 B F2 N2 OP c a 2131.155; 7.7105; 11.419
90; 90; 90		2743.1Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys
Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.
Physical chemistry chemical physics : PCCP, 2017, 19, 5705-5708
7227676 CIFC15 H13 Co N2P b c a8.0533; 25.607; 45.045
90; 90; 90		9289.2Reinhardt, Maxwell; Dalgleish, Simon; Shuku, Yoshiaki; Reissig, Louisa; Matsushita, Michio M.; Crain, Jason; Awaga, Kunio; Robertson, Neil
Molecular and thin film properties of cobalt half-sandwich compounds for optoelectronic application.
Physical chemistry chemical physics : PCCP, 2017, 19, 6768-6776
7227709 CIFC18 H10 N4P 1 21/c 18.0644; 25.5256; 7.0058
90; 108.253; 90		1369.57Reig, Marta; Bagdziunas, Gintautas; Volyniuk, Dmytro; Grazulevicius, Juozas V.; Velasco, Dolores
Tuning the ambipolar charge transport properties of tricyanovinyl-substituted carbazole-based materials.
Physical chemistry chemical physics : PCCP, 2017, 19, 6721-6730
7227710 CIFC19 H12 N4 OP 1 21/n 16.8946; 16.799; 13.329
90; 93.493; 90		1540.9Reig, Marta; Bagdziunas, Gintautas; Volyniuk, Dmytro; Grazulevicius, Juozas V.; Velasco, Dolores
Tuning the ambipolar charge transport properties of tricyanovinyl-substituted carbazole-based materials.
Physical chemistry chemical physics : PCCP, 2017, 19, 6721-6730
7227776 CIFC48 H82 K2 O42I 4 3 231.3469; 31.3469; 31.3469
90; 90; 90		30802.3Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227777 CIFC48 H82 K2 O42I 4 3 231.3031; 31.3031; 31.3031
90; 90; 90		30673.4Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227778 CIFC48 H82 K2 O42I 4 3 231.2695; 31.2695; 31.2695
90; 90; 90		30575Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227779 CIFC48 H82 K2 O42I 4 3 231.238; 31.238; 31.238
90; 90; 90		30482Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227780 CIFC48 H82 K2 O42I 4 3 231.223; 31.223; 31.223
90; 90; 90		30439Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227781 CIFC48 H82 K2 O42I 4 3 231.179; 31.179; 31.179
90; 90; 90		30310Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227782 CIFC48 H82 K2 O42I 4 3 230.988; 30.988; 30.988
90; 90; 90		29756Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227783 CIFC48 H82 K2 O42I 4 3 230.968; 30.968; 30.968
90; 90; 90		29699Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227784 CIFC48 H82 K2 O42I 4 3 230.898; 30.898; 30.898
90; 90; 90		29498Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227785 CIFC48 H82 K2 O42R 3 243.6764; 43.6764; 28.1864
90; 90; 120		46565Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227786 CIFC48 H82 K2 O42R 3 2 :H43.367; 43.367; 28.09
90; 90; 120		45751Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227787 CIFC48 H82 K2 O42R 3 2 :H43.643; 43.643; 28.059
90; 90; 120		46284Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227788 CIFC48 H82 K2 O42R 3 2 :H43.26; 43.26; 28.104
90; 90; 120		45548Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227789 CIFC48 H82 K2 O42I 4 3 231.2093; 31.2093; 31.2093
90; 90; 90		30398Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227790 CIFC48 H82 K2 O42I 4 3 231.2093; 31.2093; 31.2093
90; 90; 90		30398.5Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Physical chemistry chemical physics : PCCP, 2017, 19, 9086-9091
7227791 CIFC8 H7 N O SP b c a10.0478; 10.3511; 14.6556
90; 90; 90		1524.27Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai
Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.
Physical chemistry chemical physics : PCCP, 2017, 19, 8896-8901
7227792 CIFC8 H6 Br N S2P -16.9208; 7.5423; 8.8756
85.0711; 82.0272; 89.0243		457.11Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai
Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.
Physical chemistry chemical physics : PCCP, 2017, 19, 8896-8901
7227793 CIFC8 H7 N S2P 1 21/c 17.025; 8.6002; 13.5237
90; 100.788; 90		802.61Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai
Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.
Physical chemistry chemical physics : PCCP, 2017, 19, 8896-8901
7227794 CIFC8 H6 I N S2P 1 21/n 17.3765; 18.9914; 7.7127
90; 118.059; 90		953.48Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai
Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.
Physical chemistry chemical physics : PCCP, 2017, 19, 8896-8901
7228383 CIFC20 H27 Cl F6 Ir N4 PP 1 21/n 19.121; 28.247; 9.246
90; 93.306; 90		2378.2Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang
Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.
Physical chemistry chemical physics : PCCP, 2017
7228384 CIFC80 H120 Cl16 F24 Ir4 N24 O P4C 1 2/c 137.887; 8.061; 20.793
90; 111.38; 90		5913Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang
Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.
Physical chemistry chemical physics : PCCP, 2017
7228385 CIFC21 H33 Cl3 F6 Ir N6 PP -17.6814; 12.408; 16.186
78.662; 85.451; 72.021		1438.4Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang
Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.
Physical chemistry chemical physics : PCCP, 2017
7228925 CIFC13 H28 Cl4 Fe N O4P -19.6258; 10.1155; 12.305
109.255; 94.577; 100.77		1098.2Oba, Yukiko; Okuhata, Megumi; Osakai, Toshiyuki; Mochida, Tomoyuki
Solvate and protic ionic liquids from aza-crown ethers: synthesis, thermal properties, and LCST behavior.
Physical chemistry chemical physics : PCCP, 2018, 20, 3118-3127
7229495 CIFC46 H61 O3 P SP 1 21/c 123.205; 9.153; 19.653
90; 99.912; 90		4112Hisamitsu, Shota; Yanai, Nobuhiro; Kouno, Hironori; Magome, Eisuke; Matsuki, Masaya; Yamada, Teppei; Monguzzi, Angelo; Kimizuka, Nobuo
Two-dimensional structural ordering in a chromophoric ionic liquid for triplet energy migration-based photon upconversion.
Physical chemistry chemical physics : PCCP, 2018, 20, 3233-3240
7229515 CIFC30 H18 N2 S3P 1 c 112.36487; 9.88933; 9.81295
90; 104.362; 90		1162.43Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
Physical chemistry chemical physics : PCCP, 2018, 20, 752-764
7229516 CIFC41 H34 Cl3 N3 O4 SP -18.7193; 11.6007; 18.7861
87.754; 87.804; 78.925		1862.47Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
Physical chemistry chemical physics : PCCP, 2018, 20, 752-764
7229517 CIFC24 H26 N2 O3 SP 1 21/c 19.1049; 8.6592; 13.7163
90; 100.773; 90		1062.35Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
Physical chemistry chemical physics : PCCP, 2018, 20, 752-764
7229518 CIFC40 H33 N3 O S4P 1 c 127.433; 14.3097; 8.5187
90; 93.32; 90		3338.47Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
Physical chemistry chemical physics : PCCP, 2018, 20, 752-764
7229519 CIFC24 H26 N2 O2 S2P 1 21/c 18.7955; 9.477; 12.8838
90; 92.537; 90		1072.88Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
Physical chemistry chemical physics : PCCP, 2018, 20, 752-764
7229520 CIFC24 H26 N2 O4P 1 21/n 113.41; 8.3348; 18.3351
90; 101.022; 90		2011.51Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
Physical chemistry chemical physics : PCCP, 2018, 20, 752-764
7229521 CIFC31 H19 Cl3 N2 O2 SP b c a9.07634; 18.5416; 31.2516
90; 90; 90		5259.33Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
Physical chemistry chemical physics : PCCP, 2018, 20, 752-764

Blue left arrow Blue left arrow First | Blue left arrow Previous 50 | of 27 | Next 50 Blue right arrow | Last Blue right arrow Blue right arrow | Display 5 20 50 100 200 300 500 1000 entries per page

Back to the search form
Your own data is not in the COD? Deposit it, thanks!
Top of the page
All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License . Users of the data should acknowledge the original authors of the structural data.