Crystallography Open Database

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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 CIFC30 H28 N4 O6 Zn2I 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

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