Crystallography Open Database

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2312322 CIF
HKL
Paper
C13 H12 F3 N3 O SP 1 21/c 16.1727; 27.9473; 7.6297
90; 90.123; 90
1316.2Pyrih, Andrii; Łapiński, Andrzej; Zięba, Sylwia; Mizera, Adam; Lesyk, Roman; Gzella, Andrzej K.; Jaskolski, Mariusz
Proton tautomerism and stereoisomerism in 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.
Acta crystallographica. Section C, Structural chemistry, 2023, 79
2312323 CIF
HKL
Paper
C16 H16 Br N3P -17.8073; 9.8003; 10.79
72.964; 85.084; 74.448
760.44Moreno-Suárez, Erika; Avila-Acosta, Rafael; Sánchez-Ramírez, Karen; Castillo, Juan Carlos; Macías, Mario A
Crystallographic, spectroscopic and thermal studies of 1-(4-bromophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl-1H-pyrazole.
Acta crystallographica. Section C, Structural chemistry, 2023, 79
2312333 CIF
HKL
Paper
C32 H28 Cl6 N8 RuP -111.2435; 11.4038; 13.634
74.278; 75.995; 84.642
1631.99Faller, Jack; Chase, Kevin J.; Parr, Jonathan; Mercado, Brandon
Studies of κ<sup>2</sup>- and κ<sup>3</sup>-tripyridylamine complexes of ruthenium and π-stacking by pyridyls.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 491-496
2312334 CIF
HKL
Paper
C31 H25 Cl4 F6 N8 Ru SbP 1 21/n 18.3209; 27.3213; 15.7839
90; 99.554; 90
3538.5Faller, Jack; Chase, Kevin J.; Parr, Jonathan; Mercado, Brandon
Studies of κ<sup>2</sup>- and κ<sup>3</sup>-tripyridylamine complexes of ruthenium and π-stacking by pyridyls.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 491-496
2312347 CIF
HKL
Paper
C30 H26 Cl3 N O4P 1 21 110.0732; 10.0051; 14.7474
90; 109.945; 90
1397.15Czapik, Agnieszka; Kwit, Marcin
Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.
Acta crystallographica. Section C, Structural chemistry, 2021, 77, 745-756
2312348 CIF
HKL
Paper
C30 H27 Cl2 N O4P 1 21 110.04475; 9.82563; 14.59465
90; 108.742; 90
1364.05Czapik, Agnieszka; Kwit, Marcin
Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.
Acta crystallographica. Section C, Structural chemistry, 2021, 77, 745-756
2312349 CIF
HKL
Paper
C30 H26 Cl3 N O4P 21 21 29.27898; 32.3574; 9.96336
90; 90; 90
2991.44Czapik, Agnieszka; Kwit, Marcin
Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.
Acta crystallographica. Section C, Structural chemistry, 2021, 77, 745-756
2312350 CIF
HKL
Paper
C29.1 H25.2 Cl0.2 N O4P 21 21 219.28862; 10.34013; 24.3525
90; 90; 90
2338.95Czapik, Agnieszka; Kwit, Marcin
Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.
Acta crystallographica. Section C, Structural chemistry, 2021, 77, 745-756
2312351 CIF
HKL
Paper
C30.5 H26.5 Cl4.5 N O4P 1 21/c 110.00099; 9.33129; 31.8959
90; 90.4958; 90
2976.48Czapik, Agnieszka; Kwit, Marcin
Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.
Acta crystallographica. Section C, Structural chemistry, 2021, 77, 745-756
2312363 CIF
HKL
Paper
C10 H16 Cl2 Co0.2 N4 Zn0.8C 1 2/c 115.0191; 8.304; 23.9862
90; 95.8239; 90
2976.08Adach, Anna; Tyszka-Czochara, Małgorzata; Daszkiewicz, Marek
An efficient one-pot synthesis of pyrazole complexes formed in situ: synthesis, crystal structure, Hirshfeld surface analysis and in vitro biological properties.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 520-529
2312364 CIF
HKL
Paper
C20 H30 Br1.4 Cl0.6 Co0.2 N8 Zn1.8P -18.2698; 8.406; 10.3062
84.826; 69.156; 87.133
666.7Adach, Anna; Tyszka-Czochara, Małgorzata; Daszkiewicz, Marek
An efficient one-pot synthesis of pyrazole complexes formed in situ: synthesis, crystal structure, Hirshfeld surface analysis and in vitro biological properties.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 520-529
2312365 CIF
HKL
Paper
C14 H14 N2 O6 UP 1 21/n 17.734; 19.01; 10.6154
90; 96.106; 90
1551.9Whittington, 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
2312366 CIF
HKL
Paper
C34 H36 N6 O15 U3P 1 21/n 113.809; 12.6324; 23.699
90; 103.412; 90
4021.3Whittington, 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
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
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
2312393 CIF
HKL
Paper
C41 H47 Br F N7 O7 SP -112.5755; 12.6649; 14.4336
68.909; 82.733; 75.557
2075.3Yang, Haiwu; Liang, Minyi; Tian, Fang
Crystal structure and Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312394 CIF
HKL
Paper
C22 H32.64 Ag N9 O13.32 S2C 2 2 214.8791; 22.049; 28.256
90; 90; 90
3039.8Al-Mahamad, Lamia L G; Clegg, William
Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine riboside complex.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312395 CIF
HKL
Paper
C52 H40 F4 N4 PtI 4/m17.1883; 17.1883; 9.1123
90; 90; 90
2692.1Dash, Zane S.; Huang, Raymond Q.; Kimber, Ana N.; Olubajo, Opeyemi T.; Polk, Mark; Rancu, Oliver P.; Zhang, Lauren L.; Fu, Jane; Nagelj, Nejc; Reynolds, Kristopher G.; Zheng, Shao Liang; Dogutan, Dilek K.
Oxygen quenching of structurally characterized [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II).
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312396 CIF
Paper
C27 H41 N3 O5I 1 2 140.2744; 5.0976; 27.698
90; 105.729; 90
5473.5Gurung, Kshitij; Šimek, Petr; Jegorov, Jr, Alexandr; Palatinus, Lukáš
Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 56-61
2312397 CIF
Paper
C58 H52 N4 O8P 21 21 2133.5486; 26.4223; 5.36515
90; 90; 90
4755.84Guerain, Mathieu; Correia, Natalia T.; Roca-Paixão, Luisa; Chevreau, Hubert; Affouard, Frederic
Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 37-42
2312416 CIF
Paper
C36 H42 Cl2 N2 O3C 1 2/c 113.8926; 11.9663; 19.3872
90; 100.384; 90
3170.2Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.
Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 91-97
2312417 CIF
Paper
C6 H12 O6P 1 21/n 16.61708; 12.0474; 18.88721
90; 93.9791; 90
1502.03Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.
Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 91-97
2312418 CIF
HKL
Paper
C29 H21 Br N4 O5 ZnP 1 21/c 19.73; 16.52; 17.649
90; 103.19; 90
2762Wang, Yan; Cheng, Wei Wei; Mou, Yi; Wen, Shuai; Wang, Dongkai; Xue, Yun Shan
A twofold interpenetrated two-dimensional zinc(II) coordination polymer for the highly sensitive detection of nitrofurantoin in aqueous medium.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
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
2312420 CIF
HKL
Paper
C17 H12 N6P b c a8.5626; 18.701; 19.024
90; 90; 90
3046.3Song, 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
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
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
2312424 CIF
HKL
Paper
C18 H14 N6P b c a15.7069; 11.8266; 17.5763
90; 90; 90
3265Song, 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
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
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
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
2312459 CIF
HKL
Paper
C22 H22 N2 O2C 1 2/c 135.4947; 5.5238; 18.9927
90; 109.151; 90
3517.73Jozuka, Wataru; Kim, Sung Hoon; Matsumoto, Shinya
Three polymorphs of a new N,N'-dipropylated isoindigo derivative.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312460 CIF
HKL
Paper
C22 H22 N2 O2P 1 21/c 115.0486; 9.1347; 18.5227
90; 136.112; 90
1765.16Jozuka, Wataru; Kim, Sung Hoon; Matsumoto, Shinya
Three polymorphs of a new N,N'-dipropylated isoindigo derivative.
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
2312462 CIF
Paper
C12 H17 N3 O7 SP -18.2876; 10.6404; 17.4834
89.734; 84.793; 86.146
1531.91Kennedy, 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
2312463 CIF
Paper
C12 H17 N4 O4.5 SC 1 2/c 135.1636; 7.8905; 10.4972
90; 100.091; 90
2867.5Kennedy, 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
2312464 CIF
Paper
C16 H24 N4 O6 SP -18.4933; 13.0977; 17.1657
90.97; 103.18; 95.132
1850.43Kennedy, 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
2312465 CIF
Paper
C12 H13 N3 O4 SP c c n12.6592; 28.3597; 7.1268
90; 90; 90
2558.6Kennedy, 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
2312466 CIF
Paper
C12 H11 K N2 O5 SP -15.962; 7.2033; 31.929
83.852; 86.361; 88.868
1360.5Kennedy, 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
2312467 CIF
Paper
C12 H14 K N3 O5 SP -113.3058; 13.6247; 18.4664
88.373; 73.971; 66.313
2933.52Kennedy, 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
2312468 CIF
Paper
C16 H22 K N3 O7 SP 1 21/n 19.4006; 12.1583; 34.4743
90; 95.496; 90
3922.14Kennedy, 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
2312469 CIF
Paper
C12 H9 K N2 O4 SP c c n12.5535; 27.9698; 6.9982
90; 90; 90
2457.2Kennedy, 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
2312470 CIF
Paper
C13 H14 O5P 21 21 214.9524; 11.0302; 20.9007
90; 90; 90
1141.72Decato, Daniel; Palatinus, Lukáš; Stierle, Andrea; Stierle, Donald
Absolute structure determination of Berkecoumarin by X-ray and electron diffraction.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312471 CIF
HKL
Paper
C44 H48 Cl6 Fe3 N16 OP -18.9568; 12.8555; 12.8951
116.349; 91.178; 91.622
1329.09Pacholski, Roman; Durka, Krzysztof; Buchalski, Piotr
Synthesis and crystal structure of an iron triazole complex resulting from the unexpected ligand cleavage of a triazolium carbene precursor.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312472 CIF
Paper
C68 H56 B3 Ce Cl4 N12 O6P 1 21/c 111.2742; 27.1355; 21.3644
90; 90.166; 90
6536Thomas, Jarrod R.; Sulway, Scott A.
Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312473 CIF
Paper
C67 H54 B3 Cl2 Dy N12 O6P -112.1461; 16.1883; 17.1795
102.659; 103.322; 95.948
3164.6Thomas, Jarrod R.; Sulway, Scott A.
Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312474 CIF
Paper
C66 H52 B3 Dy N12 O6P -111.72; 11.9389; 21.9139
75.579; 76.715; 86.477
2890.2Thomas, Jarrod R.; Sulway, Scott A.
Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312475 CIF
HKL
Paper
Ge29.7 Mg22.3 Ni64F m -3 m11.5036; 11.5036; 11.5036
90; 90; 90
1522.3Pavlyuk, Nazar; Dmytriv, Grygoriy; Bondaruk, Alina; Ciesielski, Wojciech; Pavlyuk, Volodymyr
Crystal, electronic structure and hydrogenation properties of the Mg<sub>5.57</sub>Ni<sub>16</sub>Ge<sub>7.43</sub> cluster phase with a new type of polyhedron.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312476 CIF
HKL
Paper
C6 H10 N8 O12P b c a21.4196; 6.1927; 21.9265
90; 90; 90
2908.44Domasevitch, Kostiantyn V.; Krautscheid, Harald
Two metastable high hydrates of energetic material 3,3',5,5'-tetranitro-4,4'-bipyrazole.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312477 CIF
HKL
Paper
C6 H12 N8 O13P 1 21/c 111.2164; 20.8114; 6.6646
90; 90.435; 90
1555.67Domasevitch, Kostiantyn V.; Krautscheid, Harald
Two metastable high hydrates of energetic material 3,3',5,5'-tetranitro-4,4'-bipyrazole.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312478 CIF
Paper
C10 H16 Cu4 N6 O2C 1 2/c 19.6829; 8.2557; 21.4992
90; 95.212; 90
1711.52Corfield, 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
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
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
2312483 CIF
Paper
C12 H16 N2 O4P 41 21 211.1312; 11.1312; 10.894
90; 90; 90
1349.8González-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
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
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
2312503 CIF
HKL
Paper
C44 H34 Cl2 Mn N6 O10P -18.93282; 12.32698; 18.86081
89.8757; 85.6122; 83.5667
2057.68Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto
Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312504 CIF
HKL
Paper
C42 H30 Cl2 Mn N6 O8P 1 21/c 19.51026; 12.5149; 31.2962
90; 96.878; 90
3698.07Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto
Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312505 CIF
HKL
Paper
C42 H30 Cl2 N6 Ni O8P 1 21/c 19.3581; 12.6255; 31.4046
90; 97.038; 90
3682.52Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto
Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312506 CIF
HKL
Paper
C18 H24 Ca O20 ZnC 1 2/c 117.848; 20.106; 6.5975
90; 97.997; 90
2344.5Chinchan, Kunlanit; Jiajaroen, Suwadee; Theppitak, Chatphorn; Laksee, Sakchai; Sukwattanasinitt, Mongkol; Chainok, Kittipong
Synthesis, structure and photoluminescence properties of heterometallic-based coordination polymers of trimesic acid.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312507 CIF
HKL
Paper
C18 H24 Ca Co O20C 1 2/c 117.875; 20.192; 6.5339
90; 98.557; 90
2332Chinchan, Kunlanit; Jiajaroen, Suwadee; Theppitak, Chatphorn; Laksee, Sakchai; Sukwattanasinitt, Mongkol; Chainok, Kittipong
Synthesis, structure and photoluminescence properties of heterometallic-based coordination polymers of trimesic acid.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312508 CIF
HKL
Paper
C18 H30 Ca O24 Zn2C c c a :26.9927; 18.934; 20.808
90; 90; 90
2755Chinchan, Kunlanit; Jiajaroen, Suwadee; Theppitak, Chatphorn; Laksee, Sakchai; Sukwattanasinitt, Mongkol; Chainok, Kittipong
Synthesis, structure and photoluminescence properties of heterometallic-based coordination polymers of trimesic acid.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312509 CIF
Paper
C52 H68 Cu2 O24P c c n27.7701; 21.2278; 9.3888
90; 90; 90
5534.7Abrahams, 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
2312510 CIF
Paper
C45 H61 Cu2 N O18P -110.1659; 10.7383; 12.9878
76.132; 69.646; 75.304
1267.74Abrahams, 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
2312511 CIF
Paper
C40 H49 Cu2 Li O24P -19.7711; 10.1924; 12.5863
73.615; 79.528; 83.412
1179.87Abrahams, 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
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
2312513 CIF
Paper
C85 H108 Cu4 N2 O32P n m a12.833; 54.548; 12.119
90; 90; 90
8483Abrahams, 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
2312514 CIF
Paper
C44 H64 Cu2 N4 O20P -110.4964; 10.6595; 12.3226
97.271; 101.042; 108.13
1260.15Abrahams, 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
2312515 CIF
Paper
C68 H84 Cu2 N4 O21P -110.2155; 12.0897; 15.7111
69.581; 75.988; 79.651
1754.64Abrahams, 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
2312516 CIF
Paper
C38 H30 Cu2 N2 O15C 1 2/c 111.9851; 17.7472; 17.1294
90; 92.637; 90
3639.6Abrahams, 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
2312517 CIF
Paper
C56 H52 Cu2 N4 O20P b c a17.5993; 16.4583; 19.7389
90; 90; 90
5717.46Abrahams, 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
2312518 CIF
Paper
C41 H54 Cu2 O20I 1 2/a 119.4801; 13.0774; 34.5443
90; 97.702; 90
8720.7Abrahams, 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
2312519 CIF
Paper
C70 H120 Cu2 N4 O30P 1 c 19.7404; 20.3001; 22.9088
90; 118.494; 90
3981.1Abrahams, 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
2312520 CIF
Paper
C13 H18 N2 O3P 1 21/n 115.3994; 10.6592; 16.9261
90; 110.424; 90
2603.68Abrahams, 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
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
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
2312524 CIF
Paper
C3 H8 N2 O4P b c a9.9714; 9.8671; 11.1884
90; 90; 90
1100.81Hollenwäger, Dirk; Nitzer, Alexander; Bockmair, Valentin; Kornath, Andreas J.
The crystal structure of the ammonium salt of 2-aminomalonic acid.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 291-296
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
2312526 CIF
HKL
Paper
C13 H13 Cl N2 O3P 1 21/c 111.7399; 8.3731; 13.6779
90; 106.782; 90
1287.27Balasubramanian, 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
2312527 CIF
HKL
Paper
C49 H39 F6 N2 O P3 RuP 1 21/n 110.5442; 21.1741; 21.9326
90; 97.528; 90
4854.6Wysocki, Waldemar; Kamecka, Anna; Karczmarzyk, Zbigniew
Synthesis and structural characterizations of three carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II) complexes with derivatives of 1,10-phenanthroline.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 319-330
2312528 CIF
HKL
Paper
C51 H43 F6 N2 O P3 RuP -111.7657; 14.1033; 14.9728
94.141; 97.381; 111.957
2265.6Wysocki, Waldemar; Kamecka, Anna; Karczmarzyk, Zbigniew
Synthesis and structural characterizations of three carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II) complexes with derivatives of 1,10-phenanthroline.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 319-330
2312529 CIF
HKL
Paper
C51 H43 F6 N2 O P3 RuP 1 21/c 114.9624; 21.9572; 17.1148
90; 109.266; 90
5307.9Wysocki, Waldemar; Kamecka, Anna; Karczmarzyk, Zbigniew
Synthesis and structural characterizations of three carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II) complexes with derivatives of 1,10-phenanthroline.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 319-330
2312530 CIF
Paper
C12 H26 I14 N2 Pd2 S4C 1 2/c 121.609; 8.198; 24.151
90; 100.17; 90
4211.1Blake, Alexander J.; Castellano, Carlo; Lippolis, Vito; Podda, Enrico; Schröder, Martin
Formation of extended polyiodides at large cation templates.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 311-318
2312531 CIF
Paper
C19 H40 Cl2 I9 N2 O6P 1 21/n 113.831; 14.82; 20.266
90; 96.7; 90
4125.7Blake, Alexander J.; Castellano, Carlo; Lippolis, Vito; Podda, Enrico; Schröder, Martin
Formation of extended polyiodides at large cation templates.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 311-318
2312532 CIF
HKL
Paper
C18 H34 N2 O12P 1 21 14.7599; 14.3223; 16.6515
90; 90.022; 90
1135.18Shit, Pradip; Tetrault, Timothy; Zhang, Wenhui; Yoon, Mi Kyung; Oliver, Allen G.; Serianni, Anthony S.
Conformational disorder in the crystal structure of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranoside (methyl β-chitobioside) methanol monosolvate.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 331-336
2312536 CIF
Paper
C26 H22 Mn O2 P SP 1 21/c 17.7281; 16.8523; 18.0339
90; 96.696; 90
2332.65Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz
Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312537 CIF
Paper
C27 H23 Br Mn O2 P S2P b c a16.5563; 16.2392; 19.3372
90; 90; 90
5199Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz
Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312538 CIF
Paper
C28 H25 Br Mn O2 P S3P 1 21/n 18.7717; 13.2135; 23.9428
90; 92.884; 90
2771.6Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz
Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312539 CIF
Paper
C30 H30 Mn O2 P S5P 1 21/c 112.5274; 13.6748; 17.9841
90; 107.934; 90
2931.2Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz
Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312540 CIF
Paper
C56.5 H51 Br2 Mn2 O4 P2 S2P -110.3309; 10.7727; 13.0821
87.692; 82.138; 62.507
1278.93Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz
Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312541 CIF
HKL
Paper
C25 H21 Cl N2 O4 SP b c a10.792; 18.713; 23.299
90; 90; 90
4705.25Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing
Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312542 CIF
HKL
Paper
C25 H20 Cl F N2 O4 SP b c a10.536; 19.246; 23.343
90; 90; 90
4733.4Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing
Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312543 CIF
HKL
Paper
C25 H20 Cl N3 O6 SP -17.489; 8.302; 21.384
93.03; 91.61; 111.17
1236.5Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing
Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
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
2312545 CIF
Paper
C12 H9 N O5P 1 21/c 113.0541; 13.4304; 13.1257
90; 115.354; 90
2079.57Palme, 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
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
2312547 CIF
HKL
Paper
C66 H106 Er N5 O17.5 S3P 1 21/n 115.3967; 30.6741; 16.0612
90; 90.172; 90
7585.35Araujo Junior, Cleber R.; Oliveira, Willian X. C.; Pinheiro, Carlos B.; Pedroso, Emerson F.; Nunes, Wallace C.; Almeida, Adriele A de; Knobel, Marcelo; Julve, Miguel; Pereira, Cynthia L. M.
Crystal structure and cryomagnetic study of a mononuclear erbium(III) oxamate inclusion complex.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312548 CIF
HKL
Paper
C27 H22 Br2 Co N3 O2 S3P c a 2116.5337; 13.2578; 13.4575
90; 90; 90
2949.9Mandal, Uttam; Rizzoli, Corrado; Chakraborty, Bikash; Bandyopadhyay, Debasis; Mandal, Santanu
A novel one-dimensional thiocyanate-bridged cobalt(III) complex: synthesis, crystal structure characterization and Hirshfeld surface analysis.
Acta crystallographica. Section C, Structural chemistry, 2024, 80

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