Crystallography Open Database

Result: there are 199 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 'Acta crystallographica. Section C, Structural chemistry' volume of publication is 80

Left arrow Left arrow First | Left arrow Previous 50 | of 4 | 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 Up arrow Links Formula Up arrow Space group Up arrow Cell parameters Cell volume Blue up arrow Bibliography
2312561 CIF
Paper
C H4 N2 OP -4 21 m5.596; 5.596; 4.7164
90; 90; 90
147.7Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 264-277
2312562 CIF
Paper
C H4 N2 OP -4 21 m5.596; 5.596; 4.7164
90; 90; 90
147.7Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 264-277
2312559 CIF
Paper
C2 H5 N O2P 1 21/n 15.11; 11.81; 5.44
90; 113.1; 90
302Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 264-277
2312560 CIF
Paper
C2 H5 N O2P 1 21/n 15.11; 11.81; 5.44
90; 113.1; 90
302Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 264-277
2312571 CIF
HKL
Paper
C8 H14 Ni O12P -15.178; 7.3254; 9.1449
108.423; 104.583; 92.929
315.25Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312570 CIF
HKL
Paper
C8 H14 Co O12P -15.2222; 7.3322; 9.2293
109.125; 104.376; 93.224
319.76Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312572 CIF
HKL
Paper
C8 H14 O12 ZnP -15.2307; 7.3259; 9.2246
108.753; 104.626; 93.202
320.23Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312569 CIF
HKL
Paper
C8 H14 Mn O12P -15.3263; 7.3743; 9.3688
109.863; 104.606; 93.344
330.69Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312597 CIF
HKL
Paper
C14 H10 Cd N2 O10P -14.9317; 5.441; 14.014
84.255; 88.521; 87.532
373.7Zhang, Zheng; Zhao, Lei; Yu, Hai Yan; Zhang, Hong Tao
2D coordination polymers of cadmium(II) and zinc(II) derived from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structures, spectroscopic properties and influence of metal-ion size.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312557 CIF
Paper
C3 H7 N O2P 21 21 215.89; 5.99; 12.22
90; 90; 90
431Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 264-277
2312558 CIF
Paper
C3 H7 N O2P 21 21 215.89; 5.99; 12.22
90; 90; 90
431Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria
TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 264-277
2312692 CIF
Paper
C2 H Cl2 F6 O2 SbP 1 21 16.1616; 10.8379; 6.8805
90; 106.472; 90
440.61Steiner, Sebastian; Djordjevic, Kristina; Bockmair, Valentin; Hollenwäger, Dirk; Kornath, Andreas J.
Protonated oxalyl chloride and the ClCO<sup>+</sup> cation.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312525 CIF
HKL
Paper
C16 H24 N4 O6P -16.8383; 7.2272; 9.7427
82.921; 76.809; 82.043
462.18Balasubramanian, Hemalatha; Ashraf, Aarifa Muhammed; Karuppannan, Srikanth; Poomani, Kumaradhas
Synthesis and structural investigation of salts of 2-amino-3-methylpyridine with carboxylic acid derivatives: an experimental and theoretical study.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 302-310
2312522 CIF
Paper
C3 H2 F6 O6 S2P 1 21 18.9822; 4.9413; 10.94
90; 102.406; 90
474.22Pickl, Thomas; Zuber, Julian; Stephan, Johannes; Pöthig, Alexander
Crystal structure elucidation of a geminal and vicinal bis(trifluoromethanesulfonate) ester.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 278-283
2312566 CIF
Paper
C16 H19 I3 N2 O2P -17.3766; 8.8131; 9.3226
113.612; 103.144; 104.263
500.61Jaconelli, Harry S.; Kennedy, Alan R.
Salt forms of amides: protonation of acetanilide.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312385 CIF
HKL
Paper
C10 H13 N5 O3P 15.2027; 8.9738; 12.3715
78.249; 83.171; 76.338
547.97Leonard, Peter; Zhang, Aigui; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank
α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 21-29
2312367 CIF
HKL
Paper
C24 H22 N4 O6 UP -18.006; 8.786; 8.833
78.274; 84.648; 74.814
586.6Whittington, Abigail A.; Keimowitz, Alison R.; Tanski, Joseph M.
Crystal structures of three uranyl-acetate-bipyridine complexes crystallized from hydraulic fracking fluid.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312576 CIF
HKL
Paper
C20 H20 Cl4 I2 N4P -18.168; 9.129; 9.8118
103.727; 107.165; 112.18
594.91Bosch, Eric; Bowling, Nathan P.
Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312577 CIF
HKL
Paper
C20 H20 Br4 I2 N4P -18.3361; 9.3089; 9.8204
102.484; 108.399; 113.064
612.84Bosch, Eric; Bowling, Nathan P.
Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312461 CIF
Paper
C12 H13 N3 O4 SP 1 21 15.8163; 6.9218; 15.6295
90; 93.354; 90
628.154Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier
Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 66-79
2312544 CIF
Paper
C14 H12 F2 N2 O2P -13.8047; 11.0101; 15.4968
79.535; 89.223; 82.88
633.42Sánchez-Pacheco, Addi Dana; Huerta, Eduardo H.; Espinosa-Camargo, Josué Benjamín; Rodríguez-Nájera, Evelyn Valeria; Martínez-Otero, Diego; Hernández-Ortega, Simón; Valdés-Martínez, Jesús
Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312659 CIF
HKL
Paper
C28 H24 N4 O4 S2 Zn2P -18.3263; 9.011; 9.8712
63.454; 84.9942; 80.5169
653.41Anaya-Avila, Odalys; Muñoz-Granados, Oscar; Andrade-López, Noemí; Alvarado-Rodríguez, José G; Martínez-Otero, Diego
Dinuclear zinc(II) acetate complexes derived from N,N',S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 698-706
2022996 CIF
HKL
Paper
Ba2 Mn1.71 Te5 Y0.87C 1 2/m 115.1466; 4.5782; 10.606
90; 116.956; 90
655.56Yadav, Sweta; Prakash, Jai
Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5
Acta Crystallographica Section C Structural Chemistry, 2024, 80
2312430 CIF
HKL
Paper
C13 H13 N3 O4P 1 21 18.2555; 6.752; 11.8096
90; 90.573; 90
658.25Balasubramanian, Hemalatha; Mariappan, Petchi Raman; Poomani, Kumaradhas
Crystal structure, intermolecular interactions, charge-density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312662 CIF
HKL
Paper
C10 H19 N5 O4P -18.2507; 8.587; 10.6398
105.438; 109.18; 94.887
673.83Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.
Hydrogen-bonding interactions in the salts 2,4,6-triaminopyrimidin-1-ium sorbate dihydrate, 2,4,6-triaminopyrimidin-1-ium N-phenylantharanilate and 2,4,6-triaminopyrimidin-1-ium p-toluenesulfonate.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 728-733
2312664 CIF
HKL
Paper
C11 H15 N5 O3 SP -16.8382; 8.3657; 12.5848
92.727; 104.992; 99.194
683.5Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.
Hydrogen-bonding interactions in the salts 2,4,6-triaminopyrimidin-1-ium sorbate dihydrate, 2,4,6-triaminopyrimidin-1-ium N-phenylantharanilate and 2,4,6-triaminopyrimidin-1-ium p-toluenesulfonate.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 728-733
2312480 CIF
Paper
C8 H14 Cu3 N6 O2P 1 21/c 19.5158; 8.8022; 9.3589
90; 117.358; 90
696.22Corfield, Peter W. R.; Elsayed, Ahmed; DaCunha, Tristan; Bender, Christopher
Crystal structures, electron spin resonance, and thermogravimetric analysis of three mixed-valence copper cyanide polymers.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312423 CIF
HKL
Paper
C17 H11 F N6P -18.624; 9.503; 10.471
80.312; 81.512; 64.78
762.5Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru
Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312479 CIF
Paper
C10 H18 Cu3 N6 O2P 1 21/c 19.3903; 8.9608; 9.7986
90; 112.134; 90
763.74Corfield, Peter W. R.; Elsayed, Ahmed; DaCunha, Tristan; Bender, Christopher
Crystal structures, electron spin resonance, and thermogravimetric analysis of three mixed-valence copper cyanide polymers.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312422 CIF
HKL
Paper
C17 H11 Cl N6P -18.5105; 9.3681; 10.8959
81.355; 82.482; 67.388
790.3Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru
Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312421 CIF
HKL
Paper
C17 H11 Br N6P -18.551; 9.4214; 11.5813
85.894; 70.776; 65.64
800.3Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru
Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312596 CIF
HKL
Paper
C14 H10 Ba N2 O10P -17.3856; 8.408; 14.5603
75.415; 76.628; 68.377
803.76Ding, Xin Yu; Yu, Hai Yan; Zhang, Hong Tao; Wang, Xiao Long
A new three-dimensional barium(II) coordination polymer constructed from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structure, Hirshfeld surface analysis and properties.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312523 CIF
HKL
Paper
C16 H31 Li N2P -16.316; 9.6925; 13.7463
97.336; 99.662; 93.52
819.83Erickson, Alexander N.; Haltiwanger, Curtis; Rahim, Masoumeh; Garner, Charles M.
Preferential crystallization of (±)-pinenyllithium·TMEDA.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 297-301
2312429 CIF
HKL
Paper
C20 H14 N2 O4P -17.6186; 9.4985; 11.9173
105.38; 95.005; 93.78
824.78Balasubramanian, Hemalatha; Mariappan, Petchi Raman; Poomani, Kumaradhas
Crystal structure, intermolecular interactions, charge-density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312567 CIF
Paper
C16 H19 B F4 N2 O2P -17.107; 9.5381; 13.3592
98.765; 98.034; 105.977
844.555Jaconelli, Harry S.; Kennedy, Alan R.
Salt forms of amides: protonation of acetanilide.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312485 CIF
Paper
C14 H18 N4 O9P -114.6803; 8.8743; 6.9537
106.922; 96.304; 97.55
848.64Guerain, Mathieu; Chevreau, Hubert; Guinet, Yannick; Paccou, Laurent; Elkaïm, Erik; Hédoux, Alain
Relationship between synthesis method-crystal structure-melting properties in cocrystals: the case of caffeine-citric acid.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312458 CIF
HKL
Paper
C22 H22 N2 O2P 1 21/c 112.8456; 5.5803; 16.7446
90; 132.566; 90
884.01Jozuka, Wataru; Kim, Sung Hoon; Matsumoto, Shinya
Three polymorphs of a new N,N'-dipropylated isoindigo derivative.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312657 CIF
Paper
C22 H18 Fe S2P m n 2114.0977; 7.1607; 8.8504
90; 90; 90
893.44Blockhaus, Tobias; Sünkel, Karlheinz
Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 716-727
2312617 CIF
Paper
C4 H12 Ca O10P 21 21 219.1587; 9.5551; 10.5041
90; 90; 90
919.24Polo, Alvaro; Soriano, Alejandro; Rodríguez, Ricardo; Macías, Ramón; García-Orduña, Pilar; Sanz Miguel, Pablo J.
Revisiting a natural wine salt: calcium (2R,3R)-tartrate tetrahydrate.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312729 CIF
HKL
Paper
C8 H5 N3 O4 SP 1 21/c 112.8126; 13.0399; 5.6276
90; 98.022; 90
931.03Monge-Hoyos, Kevin; Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Ellena, Javier; Santiago, Pedro H. O.
Synthesis, XRD structural analysis and theoretical studies of a potential inhibitor against rheumatoid arthritis (RA).
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 707-715
2312419 CIF
HKL
Paper
C20 H20 N6 OP -19.455; 9.628; 12.023
69.506; 79.904; 66.215
937.4Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru
Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312484 CIF
Paper
C19 H24 N6 O6P -17.5284; 11.2362; 12.2606
85.742; 76.887; 79.803
993.5González-González, Juan Saulo; Martínez-Santos, Alfonso; Emparán-Legaspi, María José; Pineda-Contreras, Armando; Martínez-Martínez, Francisco Javier; Flores-Alamo, Marcos; García-Ortega, Hector
Molecular structure and selective theophylline complexation by conformational change of diethyl N,N'-(1,3-phenylene)dicarbamate.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312610 CIF
Paper
C26 H15 B N6 O2P -19.3432; 9.3548; 12.3322
104.203; 100.751; 90.701
1024.69Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.
The influence of the axial group on the crystal structures of boron subphthalocyanines.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312549 CIF
Paper
F7 Ge H2 NaP c a 2112.3786; 7.2189; 11.4969
90; 90; 90
1027.36Bockmair, Valentin; Hoch, Constantin; Schusterbauer, Irina; Kornath, Andreas J.
Na[GeF<sub>5</sub>]·2HF: the first quarternary phase in the H-Na-Ge-F system.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312693 CIF
Paper
C Cl F16 O Sb3P 318.0824; 8.0824; 18.3341
90; 90; 120
1037.22Steiner, Sebastian; Djordjevic, Kristina; Bockmair, Valentin; Hollenwäger, Dirk; Kornath, Andreas J.
Protonated oxalyl chloride and the ClCO<sup>+</sup> cation.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312546 CIF
Paper
C12 H9 N O5P -13.7001; 12.4583; 22.846
89.55; 86.967; 81.46
1040Palme, Paul R.; Goddard, Richard; Richter, Adrian; Imming, Peter; Seidel, Rüdiger W
3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312653 CIF
Paper
C24 H22 Fe O2 S2P 1 21 17.8964; 12.9064; 11.0124
90; 109.467; 90
1058.16Blockhaus, Tobias; Sünkel, Karlheinz
Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 716-727
2312512 CIF
Paper
C43 H56 Cu2 N4 O15P -18.886; 10.702; 12.36
73.13; 73.07; 81.68
1073.8Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin
Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312521 CIF
Paper
C4 H4 F6 O6 S2P -110.036; 10.664; 11.276
83.54; 64.178; 89.593
1078.2Pickl, Thomas; Zuber, Julian; Stephan, Johannes; Pöthig, Alexander
Crystal structure elucidation of a geminal and vicinal bis(trifluoromethanesulfonate) ester.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 278-283
2312578 CIF
HKL
Paper
C20 H20 Br F4 I N4P 1 21/c 17.3898; 16.212; 9.4236
90; 106.304; 90
1083.58Bosch, Eric; Bowling, Nathan P.
Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.
Acta crystallographica. Section C, Structural chemistry, 2024, 80

Left arrow Left arrow First | Left arrow Previous 50 | of 4 | 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!