Crystallography Open Database

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7216261 CIFC O48 Si24P 1 21/n 113.375; 20.13; 19.9
90; 90.1; 90
5358Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Physical chemistry chemical physics : PCCP, 2014, 16, 15839-15845
7216262 CIFC3 H0 O48 Si24P 1 21/n 113.465; 20.16; 19.99
90; 89.983; 90
5426Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Physical chemistry chemical physics : PCCP, 2014, 16, 15839-15845
7216263 CIFC1.3 H0 O48 Si24P 1 21/n 113.29; 20.02; 19.79
90; 90.04; 90
5265Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Physical chemistry chemical physics : PCCP, 2014, 16, 15839-15845
7216264 CIFC3.6 O48 Si24P 1 21/n 113.462; 20.198; 19.99
90; 90.091; 90
5435Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Physical chemistry chemical physics : PCCP, 2014, 16, 15839-15845
7216265 CIFC4 O48 Si24P 1 21/n 113.517; 20.307; 20.071
90; 89.998; 90
5509Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Physical chemistry chemical physics : PCCP, 2014, 16, 15839-15845
7216266 CIFC5 O48 Si24P 1 21/n 113.431; 20.148; 19.921
90; 90.116; 90
5391Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Physical chemistry chemical physics : PCCP, 2014, 16, 15839-15845
7216267 CIFC4.5 H0 O48 Si24P 1 21/n 113.448; 20.156; 19.971
90; 89.962; 90
5413Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Physical chemistry chemical physics : PCCP, 2014, 16, 15839-15845
7216694 CIFC26 H24 B F2 N3 OP -110.2704; 10.7807; 11.5645
73.454; 84.803; 62.697
1089.47Pan, Zhong-Hua; Zhou, Jing-Wei; Luo, Geng-Geng
Experimental and theoretical study of enol-keto prototropic tautomerism and photophysics of azomethine-BODIPY dyads.
Physical chemistry chemical physics : PCCP, 2014, 16, 16290-16301
7216695 CIFC30 H26 B F2 N3 OP -19.2908; 10.8702; 13.9066
102.09; 94.075; 114.538
1229.41Pan, Zhong-Hua; Zhou, Jing-Wei; Luo, Geng-Geng
Experimental and theoretical study of enol-keto prototropic tautomerism and photophysics of azomethine-BODIPY dyads.
Physical chemistry chemical physics : PCCP, 2014, 16, 16290-16301
7216763 CIFC33 H36 N2 O3P 1 21/c 16.1664; 23.5787; 20.6871
90; 99.961; 90
2962.5Cole, Jacqueline M.; Low, Kian Sing; Ozoe, Hiroaki; Stathi, Panagiota; Kitamura, Chitoshi; Kurata, Hiroyuki; Rudolf, Petra; Kawase, Takeshi
Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells.
Physical chemistry chemical physics : PCCP, 2014, 16, 26684-26690
7216779 CIFC72 H128 Fe2 N4 O44 Ti17P 1 21/n 115.5703; 26.9767; 25.2494
90; 96.332; 90
10540.9Jarzembska, Katarzyna N.; Chen, Yang; Nasca, Justin N.; Trzop, Elżbieta; Watson, David F.; Coppens, Philip
Relating structure and photoelectrochemical properties: electron injection by structurally and theoretically characterized transition metal-doped phenanthroline-polyoxotitanate nanoparticles.
Physical chemistry chemical physics : PCCP, 2014, 16, 15792-15795
7217009 CIFC78 H138 Fe3 La N2 O18R -3 c :H16.821; 16.821; 55.396
90; 90; 120
13574.2Rigamonti, Luca; Cornia, Andrea; Nava, Andrea; Perfetti, Mauro; Boulon, Marie-Emmanuelle; Barra, Anne-Laure; Zhong, Xiaoliang; Park, Kyungwha; Sessoli, Roberta
Mapping of single-site magnetic anisotropy tensors in weakly coupled spin clusters by torque magnetometry.
Physical chemistry chemical physics : PCCP, 2014, 16, 17220-17230
7217125 CIFC11 H12 N2 O2P 1 21/n 17.7124; 8.9272; 14.9003
90; 97.869; 90
1016.23Majhi, Debashis; Das, Sudhir Kumar; Sahu, Prabhat Kumar; Pratik, Saied Md; Kumar, Arun; Sarkar, Moloy
Probing the aggregation behavior of 4-aminophthalimide and 4-(N,N-dimethyl) amino-N-methylphthalimide: a combined photophysical, crystallographic, microscopic and theoretical (DFT) study.
Physical chemistry chemical physics : PCCP, 2014, 16, 18349
7217839 CIFC34 H27 N3 O2P 1 21/n 114.2562; 14.1356; 14.3787
90; 117.825; 90
2562.57Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.
Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.
Physical chemistry chemical physics : PCCP, 2014, 16, 22207-22221
7217840 CIFC30 H21 N5P 1 21 15.6755; 11.9628; 16.5633
90; 91.632; 90
1124.11Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.
Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.
Physical chemistry chemical physics : PCCP, 2014, 16, 22207-22221
7217841 CIFC33 H25 N3 O2P 1 c 120.1555; 9.6757; 25.46
90; 100.668; 90
4879.36Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.
Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.
Physical chemistry chemical physics : PCCP, 2014, 16, 22207-22221
7217842 CIFC32 H24 N4 OP 1 21/c 111.3385; 13.9762; 15.3735
90; 97.732; 90
2414.1Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.
Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.
Physical chemistry chemical physics : PCCP, 2014, 16, 22207-22221
7217843 CIFC20 H14 F N O3P 1 21/c 18.972; 7.295; 24.757
90; 96.902; 90
1608.6Mukherjee, Sanjoy; Thilagar, Pakkirisamy
Fine-tuning solid-state luminescence in NPIs (1,8-naphthalimides): impact of the molecular environment and cumulative interactions.
Physical chemistry chemical physics : PCCP, 2014, 16, 20866-20877
7217844 CIFC20 H14 Br N O3P 1 21/c 19.008; 7.848; 24.086
90; 100.229; 90
1676Mukherjee, Sanjoy; Thilagar, Pakkirisamy
Fine-tuning solid-state luminescence in NPIs (1,8-naphthalimides): impact of the molecular environment and cumulative interactions.
Physical chemistry chemical physics : PCCP, 2014, 16, 20866-20877
7217845 CIFC20 H14 N2 O5P 1 21/c 113.916; 11.329; 10.53
90; 98.067; 90
1643.7Mukherjee, Sanjoy; Thilagar, Pakkirisamy
Fine-tuning solid-state luminescence in NPIs (1,8-naphthalimides): impact of the molecular environment and cumulative interactions.
Physical chemistry chemical physics : PCCP, 2014, 16, 20866-20877
7217888 CIFC19 H94 N O33.7P -423.361; 23.361; 12.248
90; 90; 90
6684.2Muromachi, Sanehiro; Abe, Toru; Yamamoto, Yoshitaka; Takeya, Satoshi
Hydration structures of lactic acid: characterization of the ionic clathrate hydrate formed with a biological organic acid anion.
Physical chemistry chemical physics : PCCP, 2014, 16, 21467-21472
7217900 CIFC44 H36 F6 Ir N4 PP 1 21/c 114.1492; 14.633; 18.3617
90; 92.289; 90
3798.7Fan, Shengqiang; Zong, Xu; Shaw, Paul E.; Wang, Xin; Geng, Yan; Smith, Arthur R. G.; Burn, Paul L.; Wang, Lianzhou; Lo, Shih-Chun
Energetic requirements of iridium(iii) complex based photosensitisers in photocatalytic hydrogen generation.
Physical chemistry chemical physics : PCCP, 2014, 16, 21577-21585
7218036 CIFC6 H2 Cl2 O2P 1 21/c 16.0187; 5.3451; 9.9651
90; 92.604; 90
320.25Vijaya Pandiyan, B.; Deepa, P.; Kolandaivel, P.
On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties.
Physical chemistry chemical physics : PCCP, 2014, 16, 19928-19940
7218072 CIFC16 H36 F6 P2P 1 21/c 19.7465; 14.0652; 15.5029
90; 93.217; 90
2121.89Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko
The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).
Physical chemistry chemical physics : PCCP, 2014, 16, 23616-23626
7218073 CIFC16 H36 F6 P2P 1 21/c 19.8567; 14.1385; 15.777
90; 92.422; 90
2196.7Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko
The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).
Physical chemistry chemical physics : PCCP, 2014, 16, 23616-23626
7218074 CIFC16 H36 F6 P2P m c n9.9807; 13.8901; 16.2367
90; 90; 90
2250.9Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko
The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).
Physical chemistry chemical physics : PCCP, 2014, 16, 23616-23626
7218075 CIFC12 F6 P2P m -3 n15.142; 15.142; 15.142
90; 90; 90
3472Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko
The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).
Physical chemistry chemical physics : PCCP, 2014, 16, 23616-23626
7218080 CIFC26 H18 B F N2 OP -111.18331; 12.02706; 15.06878
91.5953; 91.9937; 96.6478
2010.9Wesela-Bauman, Grzegorz; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate.
Physical chemistry chemical physics : PCCP, 2014, 16, 22762-22774
7218081 CIFC26 H18 B F N2 OP c a 2112.3765; 14.9478; 21.9246
90; 90; 90
4056.1Wesela-Bauman, Grzegorz; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate.
Physical chemistry chemical physics : PCCP, 2014, 16, 22762-22774
7218206 CIFC18 H18 B F2 N3P 1 21/c 124.7836; 6.7289; 20.9423
90; 114.264; 90
3184Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua
Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 23884-23894
7218207 CIFC18 H12 B F2 I2 N3C m c m16.771; 15.274; 7.6839
90; 90; 90
1968.3Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua
Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 23884-23894
7218208 CIFC18 H18 B F2 N3P 1 21 17.1055; 12.1329; 19.1171
90; 96.167; 90
1638.55Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua
Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 23884-23894
7218209 CIFC26 H32 B Cl Co F2 N7 O4P 1 21/c 114.3736; 14.8242; 14.1707
90; 97.653; 90
2992.6Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua
Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 23884-23894
7218210 CIFC26 H30 B Cl Co F2 I2 N7 O4P 1 21/n 18.658; 13.6093; 30.699
90; 92.969; 90
3612.4Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua
Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 23884-23894
7218211 CIFC26 H32 B Cl Co F2 N7 O4C 1 2/m 132.1886; 13.8873; 8.432
90; 104.759; 90
3644.8Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua
Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 23884-23894
7218298 CIFC26 H17 N3 OP 1 21/c 110.3685; 26.786; 7.3961
90; 104.892; 90
1985.1Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil
Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives.
Physical chemistry chemical physics : PCCP, 2014, 16, 23404-23411
7218299 CIFC29 H21 Cl2 N3 OP 1 21/c 122.424; 15.2492; 6.8252
90; 98.75; 90
2306.7Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil
Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives.
Physical chemistry chemical physics : PCCP, 2014, 16, 23404-23411
7218597 CIFC60 H40 B Cl3 F2 N5 O4 S2P -17.9981; 15.012; 22.533
108.53; 99.724; 92.76
2513.3Bandi, Venugopal; Gobeze, Habtom B.; Nesterov, Vladimir N.; Karr, Paul A.; D'Souza, Francis
Phenothiazine-azaBODIPY-fullerene supramolecules: syntheses, structural characterization, and photochemical studies.
Physical chemistry chemical physics : PCCP, 2014, 16, 25537-25547
7218677 CIFF4 Mg SrC m c 213.937; 14.488; 5.638
90; 90; 90
321.6Yelisseyev, Alexander P.; Jiang, Xingxing; Isaenko, Ludmila I.; Kang, Lei; Bai, Lei; Lin, Zheshuai; Goloshumova, Alina A.; Lobanov, Sergei I.; Naumov, Dmitry Y.
Structures and optical properties of two phases of SrMgF4.
Physical chemistry chemical physics : PCCP, 2015, 17, 500-508
7218678 CIFF4 Mg SrP 1 21 17.4736; 16.8835; 7.801
90; 105.03; 90
950.66Yelisseyev, Alexander P.; Jiang, Xingxing; Isaenko, Ludmila I.; Kang, Lei; Bai, Lei; Lin, Zheshuai; Goloshumova, Alina A.; Lobanov, Sergei I.; Naumov, Dmitry Y.
Structures and optical properties of two phases of SrMgF4.
Physical chemistry chemical physics : PCCP, 2015, 17, 500-508
7218686 CIFC12 H40 Cl Er N8 O20P -111.1; 11.164; 13.061
90.629; 91.51; 111.09
1509.2Janicki, Rafał; Mondry, Anna
A new approach to determination of hydration equilibria constants for the case of [Er(EDTA)(H2O)n](-) complexes.
Physical chemistry chemical physics : PCCP, 2014, 16, 26823-26831
7218748 CIFC26 H30 N2 O2P 1 21/a 18.8404; 8.9886; 13.346
90; 94.802; 90
1056.79Ravat, Prince; Baumgarten, Martin
"Tschitschibabin type biradicals": benzenoid or quinoid?
Physical chemistry chemical physics : PCCP, 2015, 17, 983-991
7218749 CIFC40 H42 N2 O6C 1 2/c 118.1306; 11.2298; 17.6135
90; 113.427; 90
3290.6Ravat, Prince; Baumgarten, Martin
"Tschitschibabin type biradicals": benzenoid or quinoid?
Physical chemistry chemical physics : PCCP, 2015, 17, 983-991
7218750 CIFC10 H13 N OP 1 21/a 18.6143; 9.1073; 11.3382
90; 101.959; 90
870.21Ravat, Prince; Baumgarten, Martin
"Tschitschibabin type biradicals": benzenoid or quinoid?
Physical chemistry chemical physics : PCCP, 2015, 17, 983-991
7218871 CIFC45 H32 N2P -18.479; 12.9948; 16.2781
68.455; 84.347; 73.048
1595.69Li, Jie; Jiang, Yibin; Cheng, Juan; Zhang, Yilin; Su, Huimin; Lam, Jacky W. Y.; Sung, Herman H. Y.; Wong, Kam Sing; Kwok, Hoi Sing; Tang, Ben Zhong
Tuning the singlet-triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodes.
Physical chemistry chemical physics : PCCP, 2015, 17, 1134-1141
7218975 CIFC7 H8 Cl N3 O4C 1 c 14.8198; 21.7824; 9.3616
90; 104.264; 90
952.54Sarkar, Sounak; Pavan, Mysore S.; Guru Row, T. N.
Experimental validation of 'pnicogen bonding' in nitrogen by charge density analysis.
Physical chemistry chemical physics : PCCP, 2015, 17, 2330-2334
7218994 CIFC11 H26 Cl2 N4 Ni O3P 1 21/n 16.66207; 17.0552; 15.01109
90; 102.416; 90
1665.71Neri, Gaia; Walsh, James J.; Wilson, Calum; Reynal, Anna; Lim, Jason Y. C.; Li, Xiaoe; White, Andrew J. P.; Long, Nicholas J.; Durrant, James R.; Cowan, Alexander J.
A functionalised nickel cyclam catalyst for CO2 reduction: electrocatalysis, semiconductor surface immobilisation and light-driven electron transfer.
Physical chemistry chemical physics : PCCP, 2015, 17, 1562-1566
7219026 CIFC13 H26 F3 K O9 SP b c a16.209; 15.443; 16.537
90; 90; 90
4139.5Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.
Physical chemistry chemical physics : PCCP, 2015, 17, 2838-2849
7219027 CIFC13 H24 F3 K O9 SP 1 21/n 18.6188; 16.5613; 14.2025
90; 95.439; 90
2018.1Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.
Physical chemistry chemical physics : PCCP, 2015, 17, 2838-2849
7219028 CIFC12 H24 F6 K O6 PP n n 27.84; 10.813; 11.426
90; 90; 90
968.6Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.
Physical chemistry chemical physics : PCCP, 2015, 17, 2838-2849

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