Crystallography Open Database

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7233540 CIFC11 H15.5 N O4.5P -15.7487; 8.9795; 11.6493
100.209; 90.688; 106.188
567.16Dash, Sibananda G.; Thakur, Tejender S.
Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.
Physical Chemistry Chemical Physics, 2019
7233541 CIFC22 H32 N2 O10P -19.5357; 11.1714; 11.4964
89.067; 70.401; 79.552
1133.28Dash, Sibananda G.; Thakur, Tejender S.
Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.
Physical Chemistry Chemical Physics, 2019
7233542 CIFC22 H32 N2 O10P 15.6127; 9.3029; 11.6456
101.243; 91.903; 105.888
571.19Dash, Sibananda G.; Thakur, Tejender S.
Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.
Physical Chemistry Chemical Physics, 2019
7233543 CIFC13 H18 N O5I 1 2/a 115.4695; 11.6758; 15.9648
90; 112.858; 90
2657.1Dash, Sibananda G.; Thakur, Tejender S.
Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.
Physical Chemistry Chemical Physics, 2019
7234232 CIFC22 H16 N4 S6P -13.8415; 7.627; 18.9474
90.79; 90.292; 93.35
554.13Kiyota, Yasuhiro; Jeon, Ie-Rang; Jeannin, olivier; Beau, Maxime; Kawamoto, Tadashi; Alemany, Pere; Canadell, Enric; Mori, Takehiko; Fourmigue, Marc
Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents
Physical Chemistry Chemical Physics, 2019
7242073 CIFC17 H23 Cl3 N2 O5P -110.0026; 10.14; 10.8176
108.089; 96.421; 92.493
1032.86Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane
A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts
Physical Chemistry Chemical Physics, 2021
7242074 CIFC30 H44 N4 O13.5I 1 2/a 118.9606; 14.2438; 25.8792
90; 90.02; 90
6989.22Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane
A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts
Physical Chemistry Chemical Physics, 2021
7242075 CIFC16 H30 N2 O9P 1 21/n 114.92326; 8.57252; 15.64663
90; 94.0935; 90
1996.57Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane
A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts
Physical Chemistry Chemical Physics, 2021
7242076 CIFC15 H19 N O5P 1 21/n 17.9743; 17.9548; 10.8807
90; 108.121; 90
1480.6Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane
A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts
Physical Chemistry Chemical Physics, 2021
7242165 CIFC58 H55 Cl2 Cu2 N9 O4P -112.1101; 15.0255; 15.7251
75.136; 67.643; 87.203
2553.9Velasco, Lucia; Llanos, Leonel; Levin, Pedro; Vega, Andres; Yu, Jin; Zhang, Xiaoyi; Lemus, Luis A.; Aravena, Daniel; Moonshiram, Dooshaye
Structure and Excited-State Dynamics of Dimeric Copper(I) photosensitizers Investigated by Time-resolved X-ray and Optical Transient Absorption Spectroscopy
Physical Chemistry Chemical Physics, 2021
7242258 CIFC27 H39 N3 O9P 1 21/c 113.6976; 15.5866; 28.4803
90; 91.167; 90
6079.25Raynal, Matthieu; Li, Yan; Troufflard, Claire; Przybylski, Cédric; Gontard, Geoffrey; Maistriaux, Thomas; Idé, Julien; Lazzaroni, Roberto; Bouteiller, Laurent; Brocorens, Patrick
Experimental and computational diagnosis of the fluxional nature of a benzene-1,3,5-tricarboxamide-based hydrogen-bonded dimer
Physical Chemistry Chemical Physics, 2021
7242259 CIFC27 H39 N3 O9P a -318.2873; 18.2873; 18.2873
90; 90; 90
6115.74Raynal, Matthieu; Li, Yan; Troufflard, Claire; Przybylski, Cédric; Gontard, Geoffrey; Maistriaux, Thomas; Idé, Julien; Lazzaroni, Roberto; Bouteiller, Laurent; Brocorens, Patrick
Experimental and computational diagnosis of the fluxional nature of a benzene-1,3,5-tricarboxamide-based hydrogen-bonded dimer
Physical Chemistry Chemical Physics, 2021
7242260 CIFC21 H16 N2 O5 SP 1 21/c 114.0149; 7.6562; 18.38
90; 101.242; 90
1934.3Custodio, Jean; d'Oliveira, Giulio Demetrius Creazo; Gotardo, Fernando; Cocca, Leandro; Boni, Leonardo De; Perez, Caridad; Napolitano, Hamilton; Osório, Francisco; Valverde, Clodoaldo
Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states
Physical Chemistry Chemical Physics, 2021
7242414 CIFC34 H42 O8 S2P 1 21/c 122.969; 8.1561; 8.6458
90; 100.575; 90
1592.17Guilbert, Anne A. Y.; Parr, Zachary S.; Kreouzis, Theo; Woods, Duncan J.; Sprick, Reiner Sebastian; Abrahams, I.; Nielsen, Christian; Zbiri, Mohamed
Effect of substituting non-polar chains with polar chains on the structural dynamics of small organic molecule and polymer semiconductors
Physical Chemistry Chemical Physics, 2021
7242513 CIFC12 H10 F3 N3 O4P -17.5763; 8.5961; 10.7211
100.721; 99.964; 91.329
674.59Surov, Artem Olegovich; Voronin, Alexander P.; Drozd, Ksenia V.; Gruzdev, Matvey Sergeevich; Prashanth, Jupally; Balasubramanian, Sridhar; Perlovich, German L.
Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects
Physical Chemistry Chemical Physics, 2021
7242514 CIFC12 H10 F3 N3 O4C 1 2/c 111.1754; 10.0868; 23.6466
90; 101.827; 90
2608.95Surov, Artem Olegovich; Voronin, Alexander P.; Drozd, Ksenia V.; Gruzdev, Matvey Sergeevich; Prashanth, Jupally; Balasubramanian, Sridhar; Perlovich, German L.
Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects
Physical Chemistry Chemical Physics, 2021
7242535 CIFC93 H93 Cl26 Mn6 N15 O28P -3 1 c16.7906; 16.7906; 24.3807
90; 90; 120
5952.6Christou, George; Wernsdorfer, Wolfgang; Ghosh, Tuhin; Abboud, Khalil A.; Marbey, Jonathan; Hill, Stephen
Exchange-biased Quantum Tunnelling of Magnetization in a [Mn3]2 Dimer of Single-Molecule Magnets with Rare Ferromagnetic Inter-Mn3 Coupling
Physical Chemistry Chemical Physics, 2021
7242619 CIFC22 H20 O2 SP 1 21/c 118.7765; 5.7331; 17.6642
90; 107.791; 90
1810.6Yakali, Gul
Examination of Aggregation Induced Enhanced Emission in a Propeller Shaped Chiral- Nonconjugated Blue Emitter from Restricted Intramolecular Rotation and J Type π⋯π Stacking Interactions
Physical Chemistry Chemical Physics, 2021
7242715 CIFC52 H36 N2I b a 218.0128; 27.5447; 7.2185
90; 90; 90
3581.5Sukegawa, Yoshihito; Sato, Kaito; Fujiwara, Wataru; Katagiri, Hiroshi; Yokoyama, Daisuke
Effect of the conformer distribution on the properties of amorphous organic semiconductor films for organic light-emitting diodes
Physical Chemistry Chemical Physics, 2021
7242746 CIFC47 H41 N3 O2C 1 c 131.5211; 14.7867; 33.4555
90; 112.551; 90
14401.1Imrie, Corrie T.; Strachan, Grant James; Harrison, William T.; Storey, John M. D.
Understanding the remarkable difference in liquid crystal behaviour between secondary and tertiary amides: the synthesis and characterisation of new benzanilide-based liquid crystal dimers.
Physical Chemistry Chemical Physics, 2021
7242747 CIFC51 H49 N3 O2P 1 n 121.61054; 13.8187; 28.98487
90; 110.27; 90
8119.7Imrie, Corrie T.; Strachan, Grant James; Harrison, William T.; Storey, John M. D.
Understanding the remarkable difference in liquid crystal behaviour between secondary and tertiary amides: the synthesis and characterisation of new benzanilide-based liquid crystal dimers.
Physical Chemistry Chemical Physics, 2021
7242790 CIFC74 H154 Mo12 N8 O36P -111.5075; 12.0506; 19.3113
76.208; 84.833; 85.902
2586.7Al-Yasari, Ahmed; El Moll, Hani; Purdy, Ryan; Vincent, Kevin B.; Spence, Philip; Malval, Jean-Pierre; Fielden, John
Optical, Third Order Non-Linear Optical and Electrochemical Properties of Dipolar, Centrosymmetric and C2v Organoimido Polyoxometalate Derivatives
Physical Chemistry Chemical Physics, 2021
7242805 CIFC40 H34 Cl8 N4 O6P -18.083; 9.0956; 15.0054
82.8035; 80.0928; 71.2636
1026.25Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.
A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
Physical Chemistry Chemical Physics, 2021
7242806 CIFC22 H18 Cl4 N2 O5P -18.8026; 8.8626; 29.7363
83.6323; 85.5987; 89.666
2298.73Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.
A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
Physical Chemistry Chemical Physics, 2021
7242807 CIFC40 H32 Cl8 N4 O6P -18.1544; 8.9059; 14.8899
81.5113; 81.5921; 70.0821
1000.15Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.
A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
Physical Chemistry Chemical Physics, 2021
7242808 CIFC42 H38 Cl8 N4 O6P -112.6233; 13.3497; 16.0081
103.462; 100.435; 113.091
2298.7Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.
A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
Physical Chemistry Chemical Physics, 2021
7242809 CIFC36 H30 Cl8 N4 O3P 1 21/n 17.9812; 32.6965; 14.5964
90; 91.2751; 90
3808.1Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.
A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
Physical Chemistry Chemical Physics, 2021
7242952 CIFC86 H86 N36 O20P 1 21/c 114.3621; 24.1237; 27.1906
90; 98.023; 90
9328.4Higginbotham, Heather; Maniam, Subashani; Hsia, Tina; Isaacs, Lyle D.; Langford, Steven J.; Bell, Toby D. M.
Self-assembled, optically-active {naphthalene diimide}U{cucurbit[8]uril} ensembles in an aqueous environment
Physical Chemistry Chemical Physics, 2021
7243264 CIFC30 H26 N4 O4P -19.4525; 11.1197; 14.5433
97.639; 108.409; 106.008
1352.99Witte, Felix; Rietsch, Philipp; Nirmalananthan-Budau, Nithiya; Weigert, Florian; Götze, Jan Phillip; Resch-Genger, Ute; Eigler, Siegfried; Paulus, Beate
Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores
Physical Chemistry Chemical Physics, 2021
7243365 CIFC60 H56 N8 O12 Zn4I 1 2/a 123.5031; 14.9393; 33.0899
90; 106.97; 90
11112.6Dasgupta, Souradip; Banerjee, Shrobona; Das, Sharmistha; Datta, Anindya
From fluorogen to fluorophore by elucidation and suppression of ultrafast excited state processes of a Schiff base
Physical Chemistry Chemical Physics, 2021
7243366 CIFC54 H56 Cl2 N7 O17 Zn2C 1 2/c 127.9433; 13.2179; 31.7637
90; 107.063; 90
11215.6Dasgupta, Souradip; Banerjee, Shrobona; Das, Sharmistha; Datta, Anindya
From fluorogen to fluorophore by elucidation and suppression of ultrafast excited state processes of a Schiff base
Physical Chemistry Chemical Physics, 2021
7243370 CIFC9 H10 B F2 N O3P 1 21/c 16.5253; 11.9; 13.029
90; 100.248; 90
995.6Wang, Huayi; Schrage, Briana; Takematsu, Kana; Ziegler, Christopher
Photophysical properties of a boron analogue of coumarin
Physical Chemistry Chemical Physics, 2021
7243395 CIFC43 H80 Cr K2 N6 O17P 110.9523; 11.63; 12.6749
63.886; 66.66; 86.853
1316.98Pei, Gerui; Shu, Cong-Cong; Li, Mengyang; Sun, Zhong-Ming; Yang, Tao
Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)
Physical Chemistry Chemical Physics, 2021
7243396 CIFC41 H72 K2 Mo N4 O17P 110.884; 11.6242; 12.7269
64.679; 68.734; 88.596
1339.97Pei, Gerui; Shu, Cong-Cong; Li, Mengyang; Sun, Zhong-Ming; Yang, Tao
Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)
Physical Chemistry Chemical Physics, 2021
7243496 CIFC16 H11 N O2C 1 c 152.556; 3.8744; 24.2104
90; 103.315; 90
4797.3Ikeda, Kazuho; Yoo, Dongho; Nishikawa, Ryu; Kawamoto, Tadashi; Mori, Takehiko
Charge injected proton transfer in indigo derivatives
Physical Chemistry Chemical Physics, 2021
7243523 CIFC84 H54 N16 O6 S3R -3 :H21.023; 21.023; 30.595
90; 90; 120
11710.4Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric
Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes
Physical Chemistry Chemical Physics, 2021
7243524 CIFC34 H15 N9P 1 2/a 110.7358; 9.7979; 13.1395
90; 93.928; 90
1378.87Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric
Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes
Physical Chemistry Chemical Physics, 2021
7243525 CIFC77 H76 N10 O4 S2P -112.2334; 16.0882; 18.7919
107.984; 97.849; 90.566
3479.5Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric
Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes
Physical Chemistry Chemical Physics, 2021
7243527 CIFC17 H33 F6 Mo N4 O3 PP b c a17.1434; 14.9459; 18.1606
90; 90; 90
4653.2Gessner, Niklas; Bäck, Anna Karina; Knorr, Johannes; Nagel, Christoph; Marquetand, Philipp; Schatzschneider, Ulrich; González, Leticia; Nuernberger, Patrick
Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand
Physical Chemistry Chemical Physics, 2021
7243614 CIFC30 H19 P S6 SeP -18.8726; 12.5498; 25.9772
92.616; 97.874; 100.725
2807.7Yang, Zi; Zhang, Zhikai; Xue, CeCe; Yang, Kai; Gao, Rong; Yu, Na; Ren, Yi
Excited-State Engineering of Oligothiophenes via Phosphorus Chemistry towards Strong Fluorescent Materials
Physical Chemistry Chemical Physics, 2021
7243726 CIFC45 H38 Br2 N7 O2 S0.5P 1 21/c 115.8195; 4.6302; 26.812
90; 100.182; 90
1933Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.
Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.
Physical Chemistry Chemical Physics, 2021
7243727 CIFC43.88 H36.62 Br2 Cl0.62 N6 O2.62P 1 21/c 115.782; 4.6143; 26.78
90; 100.354; 90
1918.4Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.
Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.
Physical Chemistry Chemical Physics, 2021
7243728 CIFC42 H36 Br2 I0.69 N6 O2P 1 21/c 115.871; 4.6048; 26.839
90; 100.177; 90
1930.6Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.
Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.
Physical Chemistry Chemical Physics, 2021
7243742 CIFC54 H62 Cl6 F6 Ir N6 O4 PC 1 2/c 119.554; 22.055; 15.394
90; 117.07; 90
5912Martínez-Vollbert, Emiliano; Philouze, Christian; Gautier-Luneau, Isabelle; Moreau, Yohann; Lanoë, Pierre-Henri; Loiseau, Frederique
Study of a phosphorescent cationic iridium(III) complex displaying blue shift in crystals
Physical Chemistry Chemical Physics, 2021
7243834 CIFC30 H49 N5 O4P 17.1986; 7.591; 28.718
84.702; 89.324; 80.32
1540.3Polacchi, Luca; Brosseau, Arnaud; Guillot, Régis; Métivier, Rémi; Allain, Clémence
Enhanced mechano-responsive fluorescence in polydiacetylene thin films through functionalization with tetrazine dyes: photopolymerization, energy transfer and AFM coupled to fluorescence microscopy studies
Physical Chemistry Chemical Physics, 2021
7243845 CIFC32 H63 N O3P c a 218.7755; 4.8774; 72.679
90; 90; 90
3110.8Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.
Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study
Physical Chemistry Chemical Physics, 2021
7243846 CIFC29 H55 N O3C 1 2/c 1135.24; 4.8798; 8.7392
90; 91.27; 90
5766Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.
Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study
Physical Chemistry Chemical Physics, 2021
7243847 CIFC31 H61 N O3C 1 2/c 1144.31; 4.888; 8.748
90; 91.444; 90
6169Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.
Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study
Physical Chemistry Chemical Physics, 2021
7243848 CIFC2 H3.93 N0.07 O0.2P 1 21/c 168.97; 4.852; 8.906
90; 92.787; 90
2977Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.
Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study
Physical Chemistry Chemical Physics, 2021
7243849 CIFC31 H60 N O3C 1 2/c 1143.4; 4.8764; 8.7342
90; 91.137; 90
6106.4Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.
Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study
Physical Chemistry Chemical Physics, 2021

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