Crystallography Open Database

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2312670 CIF
HKL
Paper
C24 H14 Br6 N6 O2P -14.6374; 11.0096; 13.0262
93.42; 94.065; 90.317
662.18Wzgarda-Raj, Kinga; Dominikowska, Justyna; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J
X-ray studies of three 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine cocrystals: an unexpected molecular conformation stabilized by hydrogen bonds.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 52-60
2312671 CIF
HKL
Paper
C24 H18 N8 O6P 1 21/c 13.8067; 21.3885; 14.2669
90; 107.835; 90
1105.78Wzgarda-Raj, Kinga; Dominikowska, Justyna; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J
X-ray studies of three 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine cocrystals: an unexpected molecular conformation stabilized by hydrogen bonds.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 52-60
2312672 CIF
HKL
Paper
C18 H14 N8 O4 SP -110.8081; 13.0756; 15.672
100.946; 107.154; 110.429
1874.13Wzgarda-Raj, Kinga; Dominikowska, Justyna; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J
X-ray studies of three 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine cocrystals: an unexpected molecular conformation stabilized by hydrogen bonds.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 52-60
2312673 CIF
Paper
C26 H24 F6 N4 O6 S4P 1 21/c 17.7776; 22.5823; 18.2338
90; 99.329; 90
3160.16Steinke, Tim; Engelage, Elric; Huber, Stefan M.
Chalcogen bonding in the solid-state structures of 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 26-35
2312674 CIF
Paper
C27 H26 Cl F6 N4 O6 S2 Se2P -19.3672; 13.3265; 13.6445
102.515; 93.231; 96.198
1647.49Steinke, Tim; Engelage, Elric; Huber, Stefan M.
Chalcogen bonding in the solid-state structures of 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 26-35
2312675 CIF
Paper
C26 H24 F6 N4 O6 S2 Se2P 1 21/c 113.8634; 7.7558; 29.3266
90; 94.246; 90
3144.59Steinke, Tim; Engelage, Elric; Huber, Stefan M.
Chalcogen bonding in the solid-state structures of 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 26-35
2312676 CIF
Paper
C26 H24 F6 N4 O6 S2 Se2P 1 21/c 17.74775; 13.12863; 31.27496
90; 90.6141; 90
3181.02Steinke, Tim; Engelage, Elric; Huber, Stefan M.
Chalcogen bonding in the solid-state structures of 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 26-35
2312677 CIF
HKL
Paper
C22 H13 F4 I2 N O SP -16.9303; 12.6026; 13.1299
71.495; 82.851; 87.566
1079.01Wang, Hui; Wu, Wen Xin; Jin, Wei Jun
Cocrystals assembled from iodoperfluorobenzene and flexible NTPO via halogen and π-hole bonds.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 36-42
2312678 CIF
HKL
Paper
C22 H13 F3 I3 N O SP 1 21/c 17.0073; 15.6551; 20.8676
90; 91.727; 90
2288.14Wang, Hui; Wu, Wen Xin; Jin, Wei Jun
Cocrystals assembled from iodoperfluorobenzene and flexible NTPO via halogen and π-hole bonds.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 36-42
2312679 CIF
HKL
Paper
C20 H22 F2 N8 O8 S2P 1 21/c 115.4147; 5.7191; 27.232
90; 103.688; 90
2332.5Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J.
Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 61-67
2312680 CIF
HKL
Paper
C15 H15 F N4 O3P 1 21/n 19.0919; 5.2273; 30.5813
90; 92.042; 90
1452.49Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J.
Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 61-67
2312681 CIF
HKL
Paper
C11 H12 N6 O4C 1 2/c 121.581; 10.3368; 13.853
90; 113.155; 90
2841.4Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J.
Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 61-67
2312682 CIF
Paper
C12 H8 N2 O SeP 1 21/n 16.1087; 14.2241; 12.063
90; 103.594; 90
1018.8Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.
High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 43-51
2312683 CIF
Paper
C13 H11 I N2 O SeP -17.0926; 8.1329; 11.8376
84.618; 82.243; 77.756
659.695Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.
High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 43-51
2312684 CIF
Paper
C20 H24 N2 O7 S SeP -16.9412; 12.1279; 13.5994
70.426; 83.774; 83.585
1068.83Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.
High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 43-51
2312685 CIF
Paper
C12 H8 N2 O SeP 1 21/n 16.1074; 14.2227; 12.0621
90; 103.588; 90
1018.43Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.
High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 43-51
2312686 CIF
HKL
Paper
Al Ba2 O5 YP 1 21/m 17.2333; 6.0254; 7.4294
90; 117.249; 90
287.87Simura, Rayko; Suzuki, Yamato; Yamane, Hisanori
Perovskite-related structures of Ba<sub>2</sub>YAlO<sub>5</sub> and the β and α phases of Ba<sub>6</sub>Y<sub>2</sub>Al<sub>4</sub>O<sub>15</sub> containing AlO<sub>4</sub> tetrahedra.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 464-471
2312687 CIF
HKL
Paper
Al4 Ba6 O15 Y2P 1 m 15.9019; 7.8744; 9.6538
90; 107.794; 90
427.19Simura, Rayko; Suzuki, Yamato; Yamane, Hisanori
Perovskite-related structures of Ba<sub>2</sub>YAlO<sub>5</sub> and the β and α phases of Ba<sub>6</sub>Y<sub>2</sub>Al<sub>4</sub>O<sub>15</sub> containing AlO<sub>4</sub> tetrahedra.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 464-471
2312688 CIF
HKL
Paper
Al4 Ba6 O15 Y2P 1 2/c 17.831; 5.899; 18.3344
90; 91.6065; 90
846.63Simura, Rayko; Suzuki, Yamato; Yamane, Hisanori
Perovskite-related structures of Ba<sub>2</sub>YAlO<sub>5</sub> and the β and α phases of Ba<sub>6</sub>Y<sub>2</sub>Al<sub>4</sub>O<sub>15</sub> containing AlO<sub>4</sub> tetrahedra.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 464-471
2312689 CIF
HKL
Paper
Cl16 Se4C 1 2/c 116.31259; 9.79402; 14.76098
90; 116.969; 90
2101.83Guzmán-Hernández, Juan de Dios; Jancik, Vojtech
Bonding properties and crystal packing in β-(SeCl<sub>4</sub>)<sub>4</sub> derived from Hirshfeld Atom Refinement.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312690 CIF
HKL
Paper
C16 H25 Fe3 O17P b c a15.8661; 15.864; 19.5003
90; 90; 90
4908.22Abrahams, Brendan F.; Robson, Richard; Commons, Christopher J.
A polymeric form of basic iron(III) acetate with an acetic acid ligand.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312691 CIF
Paper
C2 H9 As2 F12 N O3 SP 21 21 219.711; 9.7629; 13.5461
90; 90; 90
1284.27Bockmair, Valentin; Klöck, Andreas; Hollenwäger, Dirk; Kornath, Andreas J.
Diprotonation of taurine: 2-[dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoroarsenate(V)].
Acta crystallographica. Section C, Structural chemistry, 2024, 80
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
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
2312694 CIF
HKL
Paper
C19 H19 N3 O2P 1 21/c 114.043; 6.013; 20.3113
90; 104.295; 90
1661.99Al Mamari, Hamad H.; Al Sulaimi, Shamsaa; Mardiana, Lina; Waddell, Paul G.; Hall, Michael J.
High-throughput crystallization and crystal structure of N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methylbenzamide: a benzamide bearing the 4-aminoantipyrine moiety.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312695 CIF
HKL
Paper
C30 H49 Fe3 N6 Na3 O37C 2 2 2112.6024; 17.6259; 46.236
90; 90; 90
10270.3Kherfi, Hamza; Benhacine, Mohamed Al Amine; Hamadene, Malika
A novel layered structure of the heterometallic oxalate compound [NH<sub>2</sub>(CH<sub>3</sub>)<sub>2</sub>]<sub>2</sub>[NaFe(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]·0.33NH(CH<sub>3</sub>)<sub>2</sub>·0.33H<sub>2</sub>O: synthesis, crystal structure and thermal decomposition.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312696 CIF
HKL
Paper
C44 H28 Cl2 Cu3 N8 O10P -111.2134; 13.8055; 14.5447
105.621; 112.318; 91.39
1985.7Zhao, Xiaoya; Su, Boya; Zhao, Qian; Lv, Wan; Chen, Litong; Huang, Lixin; Li, Xia; Liao, Shengyun
Construction of pyridine-functionalized metal-organic frameworks for the detection of flazasulfuron.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312697 CIF
HKL
Paper
C60 H40 Cu3 N8 O20P -110.3591; 11.0086; 13.9603
89.525; 78.044; 66.947
1428.4Zhao, Xiaoya; Su, Boya; Zhao, Qian; Lv, Wan; Chen, Litong; Huang, Lixin; Li, Xia; Liao, Shengyun
Construction of pyridine-functionalized metal-organic frameworks for the detection of flazasulfuron.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312720 CIF
HKL
Paper
C21 H27 N7 SP -110.6953; 12.8703; 15.4917
95.157; 107.466; 97.8737
1995.51Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata
Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312721 CIF
HKL
Paper
C47 H64 N14 O3 S2P c a 2116.45775; 11.96434; 23.87725
90; 90; 90
4701.58Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata
Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312722 CIF
HKL
Paper
C25 H36.57 N8 O1.29 SP 1 21/c 113.1063; 12.8414; 15.6327
90; 98.255; 90
2603.77Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata
Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312723 CIF
Paper
Al8 H16 Na8 O48 Si12F d d 218.634; 18.788; 6.8361
90; 90; 90
2393.3Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey
How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312724 CIF
Paper
C6 H12 Cl N3 O3P 21 21 216.7936; 8.8294; 15.1621
90; 90; 90
909.47Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey
How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312725 CIF
Paper
C24 H18P n a 217.5893; 19.7154; 11.2305
90; 90; 90
1680.38Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey
How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
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
2312730 CIF
Paper
C4 H4 O2P 1 21/n 13.8409; 15.593; 7.6149
90; 99.91; 90
449.26Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312731 CIF
Paper
C4 H5 As F6 O2P 1 21/n 16.9609; 8.9319; 13.7189
90; 91.664; 90
852.6Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312732 CIF
Paper
C6 H8 O4P -13.8726; 5.6546; 8.3778
100.642; 100.42; 105.73
168.3Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312733 CIF
Paper
C6 H11 B F6 O4P b c a12.8759; 11.8899; 14.6252
90; 90; 90
2239.02Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312734 CIF
Paper
C3 H5 F11 O2 Sb2P b c a7.8461; 15.1531; 19.5536
90; 90; 90
2324.8Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312735 CIF
HKL
Paper
C20 H36 F2 N2 O10 S2P 1 21/c 110.67269; 15.8882; 16.099
90; 104.633; 90
2641.36Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang
Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312736 CIF
HKL
Paper
C20 H36 F2 N2 O10 S2P 1 21/c 110.57046; 15.7746; 15.8622
90; 104.483; 90
2560.89Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang
Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312738 CIF
Paper
C3 H6 F5 N O2P 21 21 215.5736; 9.2154; 12.7952
90; 90; 90
657.2Hollenwäger, Dirk; Leitz, Dominik; Bockmair, Valentin; Kornath, Andreas J.
Monoprotonated species of 2-aminomalonyl difluoride, [C<sub>3</sub>H<sub>4</sub>F<sub>2</sub>NO<sub>2</sub>][H<sub>2</sub>F<sub>3</sub>].
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312739 CIF
HKL
Paper
C33 H32 Fe2 N4 O3 S2P b c a12.6983; 21.8868; 22.6831
90; 90; 90
6304.2Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di
Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312740 CIF
HKL
Paper
C30 H26 Fe2 N4 O2 S2P 1 21/n 18.424; 31.266; 10.566
90; 94.2; 90
2775Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di
Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312741 CIF
HKL
Paper
C30 H26 Fe2 N4 O2 S2P -110.0024; 11.7058; 12.3942
87.781; 69.633; 82.005
1347.2Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di
Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312742 CIF
HKL
Paper
C20 H19 N O2P -15.62; 8.62; 16.07
91.113; 91.423; 96.92
772.4Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia
Conformational versatility among crystalline solids of L-phenylalanine derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312743 CIF
HKL
Paper
C22 H24 Cl N O4P 21 21 215.058; 14.786; 26.482
90; 90; 90
1981Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia
Conformational versatility among crystalline solids of L-phenylalanine derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312744 CIF
HKL
Paper
C20 H28 N Na O7P 1 21 16.636; 6.947; 22.583
90; 97.955; 90
1031.06Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia
Conformational versatility among crystalline solids of L-phenylalanine derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312745 CIF
HKL
Paper
C40 H38 N2 O5 ZnP 1 21/c 111.56; 7.91; 36.46
90; 95.156; 90
3320Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia
Conformational versatility among crystalline solids of L-phenylalanine derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312746 CIF
Paper
C7 H5 As2 F11 OP 1 21/n 110.6376; 9.9099; 13.0019
90; 101.806; 90
1341.63Bockmair, Valentin; Regnat, Martin; Tran, Huu Khanh Trinh; Kornath, Andreas J.
Structural investigations of the benzoyl fluoride and the benzoacyl cation of low-melting compounds and reactive intermediates.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312747 CIF
Paper
C7 H5 F OP 1 21/n 112.592; 7.2274; 13.473
90; 104.77; 90
1185.6Bockmair, Valentin; Regnat, Martin; Tran, Huu Khanh Trinh; Kornath, Andreas J.
Structural investigations of the benzoyl fluoride and the benzoacyl cation of low-melting compounds and reactive intermediates.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312748 CIF
Paper
S8F d d d :110.4947; 12.7876; 24.9428
90; 90; 90
3347.37Rahimisheikh, Sepideh; Hajizadeh, Amirhossein; Quintelier, Matthias; Stulens, Sander; Hardy, An; Hadermann, Joke
Crystal structure of submicron-sized sulfur particles using 3D ED obtained in atmospheric conditions.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312754 CIF
HKL
Paper
C46 H60 B2 Mg N4 O3P 1 21/c 112.567; 23.718; 15.746
90; 111.012; 90
4381.2Loroño-González, Marcos A; Loroño-González, Daniel J
Magnesium and potassium scorpionate complexes based on dihydrobis(pyrazolyl)borate.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 131-139
2312755 CIF
HKL
Paper
C28 H28 B KP 1 21 110.0571; 9.6814; 11.689
90; 103.002; 90
1108.9Loroño-González, Marcos A; Loroño-González, Daniel J
Magnesium and potassium scorpionate complexes based on dihydrobis(pyrazolyl)borate.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 131-139
2312756 CIF
HKL
C38 H38 Cu2 I2 N4 P2 S2P -18.7405; 9.3363; 14.3558
89.212; 72.987; 64.826
1005.5Wu, Jin Tao; Song, Li; Xu, Wen Ze; Wei, Xin Yu; Zhang, Yu Xin; Zhang, Ying Ying; Du, Xin Yang; Chai, Wen Xiang
A luminescent Cu<sub>2</sub>I<sub>2</sub>P<sub>2</sub>S<sub>2</sub>-type binuclear complex and its fluorescence sensing for pyridine.
Acta crystallographica. Section C, Structural chemistry, 2024, 80, 538-544
2312757 CIF
Paper
Ca2 O7 Rb2 Si2P m m n :25.7363; 13.8532; 9.933
90; 90; 90
789.34Kahlenberg, Volker
Rb<sub>2</sub>Ca<sub>2</sub>Si<sub>2</sub>O<sub>7</sub>: a new alkali alkaline-earth silicate based on [Si<sub>2</sub>O<sub>7</sub>]<sup>6-</sup> anions.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 146-155
2312758 CIF
Paper
Ca2 O7 Rb2 Si2P m m n :25.7281; 13.8361; 9.9233
90; 90; 90
786.47Kahlenberg, Volker
Rb<sub>2</sub>Ca<sub>2</sub>Si<sub>2</sub>O<sub>7</sub>: a new alkali alkaline-earth silicate based on [Si<sub>2</sub>O<sub>7</sub>]<sup>6-</sup> anions.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 146-155
2312759 CIF
HKL
Paper
C8 H12 F6 O6 S2P 1 21/n 14.95674; 15.97566; 8.76933
90; 91.8347; 90
694.063Hoelm, Marta; Wzgarda-Raj, Kinga; Kinart, Zdzislaw; Kost, Bartlomiej; Brzezinski, Marek; Staniec, Paulina
Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 156-164
2312760 CIF
HKL
Paper
C21 H40 N2 O10 S2P 1 21 17.99791; 16.29632; 10.52351
90; 105.683; 90
1320.53Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang
Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 140-145
2312761 CIF
HKL
Paper
C21 H37 F3 N2 O10 S2P 1 21 18.23545; 16.4434; 10.5833
90; 105.433; 90
1381.5Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang
Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 140-145
2312762 CIF
HKL
Paper
C30 H43 N17 Ni O17 S3P 324.185; 24.185; 6.6341
90; 90; 120
3360.5Hribesh, Samira O.; Clegg, William; Harrington, Ross W.; Houlton, Andrew; Pike, Andrew R.
Synthesis and crystal structure of a nickel(II) 2'-deoxy-6-thioguanosine nitrate complex.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 165-169
2312763 CIF
Paper
C10 H16 N2 O3 SP 21 21 215.17; 10.11; 20.71
90; 90; 90
1082.5Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.
Fast event-based electron counting for small-molecule structure determination by MicroED.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 116-130
2312764 CIF
Paper
C36 H54 N2 O2P 21 21 217.16; 19.44; 29.78
90; 90; 90
4145.1Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.
Fast event-based electron counting for small-molecule structure determination by MicroED.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 116-130
2312774 CIF
Paper
C12 H10 O4P 1 21/c 17.9043; 15.7768; 8.7381
90; 108.115; 90
1035.67Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 170-180
2312775 CIF
Paper
C12 H10 O3 SP 1 21/c 111.904; 7.1792; 13.6794
90; 111.708; 90
1086.15Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 170-180
2312776 CIF
Paper
C12 H10 O2 S2C 1 2/c 112.5314; 6.7175; 27.7746
90; 92.7398; 90
2335.38Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 170-180
2312777 CIF
Paper
C13 H12 O5P 1 21/n 16.8708; 10.6766; 15.7872
90; 100.253; 90
1139.6Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 170-180
2312778 CIF
Paper
C13 H12 O4 SP 1 21/n 16.8534; 11.2183; 15.8581
90; 98.62; 90
1205.45Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 170-180
2312779 CIF
Paper
C13 H12 O3 S2P 21 21 216.9815; 11.7185; 15.9642
90; 90; 90
1306.07Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 170-180
2312780 CIF
HKL
Paper
C18 H10 Cl4.23 I1.77 N2P -14.0677; 10.9099; 12.3916
110.804; 92.66; 94.651
510.7Shapiro, Nicole M.; Govero, Mark D.; Bosch, Eric; Unruh, Daniel K.; Groeneman, Ryan H.
Mixed cocrystal approach influences the yield for a [2+2] cycloaddition reaction within a halogen-bonded organic solid.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 193-197
2312781 CIF
HKL
Paper
C18 H10 Cl4.22 I1.78 N2P -14.0273; 10.8796; 12.3274
110.481; 92.729; 94.387
502.9Shapiro, Nicole M.; Govero, Mark D.; Bosch, Eric; Unruh, Daniel K.; Groeneman, Ryan H.
Mixed cocrystal approach influences the yield for a [2+2] cycloaddition reaction within a halogen-bonded organic solid.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 193-197
2312782 CIF
Paper
C18 H27 N O3P 1 21/c 112.2165; 14.7791; 9.4719
90; 94.035; 90
1705.9Lozinšek, Matic
Single-crystal structure of the spicy capsaicin.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 188-192
2312783 CIF
HKL
Paper
C21 H39 F N2 O10 S2P 1 21 17.80545; 16.82204; 10.55058
90; 105.48; 90
1335.08Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang
Halogen-substituted benzylamine crown ether inclusion complexes.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 224-229
2312784 CIF
HKL
Paper
C21 H39 Cl N2 O10 S2P 1 21/n 111.1918; 17.5673; 14.9449
90; 110.305; 90
2755.72Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang
Halogen-substituted benzylamine crown ether inclusion complexes.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 224-229
2312785 CIF
HKL
Paper
C21 H39 Br N2 O10 S2P 1 21/n 111.0239; 17.6926; 15.1608
90; 105.659; 90
2847.24Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang
Halogen-substituted benzylamine crown ether inclusion complexes.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 224-229
2312786 CIF
HKL
Paper
C21 H39 I N2 O10 S2P 1 21/n 112.36861; 18.69927; 13.27057
90; 111.316; 90
2859.31Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang
Halogen-substituted benzylamine crown ether inclusion complexes.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 224-229
2312787 CIF
HKL
Paper
C12 H15 N5 O5P 18.62; 9.1565; 9.6855
70.788; 72.942; 86.976
689.32Kondhare, Dasharath; Budow-Busse, Simone; Daniliuc, Constantin G.; Leonard, Peter
8-Ethynyl-2'-deoxyisoguanosine with two tautomeric forms in the unit cell: crystal structure, packing and Hirshfeld surface analysis.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 230-237
2312788 CIF
HKL
Paper
C21 H24 O2 SP 1 21/c 110.6815; 8.3698; 21.012
90; 103.564; 90
1826.12Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz
Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 238-245
2312789 CIF
HKL
Paper
C21 H24 O2P 1 21/c 112.3664; 5.3819; 25.5086
90; 93.4911; 90
1694.57Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz
Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 238-245
2312790 CIF
HKL
Paper
C24 H20 O2 S2P 1 21/n 115.2746; 6.6094; 19.8754
90; 93.5489; 90
2002.69Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz
Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 238-245
2312791 CIF
HKL
Paper
F5 Hf KP 21 21 216.2843; 7.8063; 15.8286
90; 90; 90
776.51Grigorieva, Oksana P.; Tafeenko, Viktor A.; Berdonosov, Peter S.; Dolgikh, Valery A.
KHfF<sub>5</sub>: a new representative in the M<sup>I</sup>M<sup>IV</sup>F<sub>5</sub> family.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 246-251
2312802 CIF
HKL
Paper
Cl2 Ni2 O5 Sr3I 4/m m m3.8399; 3.8399; 24.2936
90; 90; 90
358.21Yamane, Kazuki; Matsushita, Yoshitaka; Adachi, Shintaro; Hiroto, Takanobu; Matsumoto, Ryo; Terashima, Kensei; Sakurai, Hiroya; Takano, Yoshihiko
High-pressure synthesis of bilayer nickelate Sr<sub>3</sub>Ni<sub>2</sub>O<sub>5</sub>Cl<sub>2</sub> with a tetragonal crystal structure.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 259-263
2312803 CIF
HKL
Paper
C15 H24 Cl N O2P 1 21/c 114.158; 9.698; 13.509
90; 118.09; 90
1636.4Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin
Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 252-258
2312804 CIF
HKL
Paper
C18 H20 Cl N OP 1 21/c 110.1168; 12.5522; 12.6674
90; 95.466; 90
1601.29Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin
Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 252-258
2312805 CIF
HKL
Paper
C4 H10 O4I 41/a :212.789; 12.789; 6.8269
90; 90; 90
1116.6Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin
Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 252-258
2312806 CIF
HKL
Paper
C27 H38 Cl4 N4 O5P -16.8758; 11.5636; 20.2149
88.668; 82.257; 74.113
1531.62Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 264-272
2312807 CIF
HKL
Paper
C28 H33 Cl3 N6 O3P 1 21/c 115.3245; 19.7187; 10.2687
90; 102.051; 90
3034.6Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 264-272
2312808 CIF
HKL
Paper
C27 H35 Cl3 N4 O3P -17.8861; 13.2; 15.0567
64.519; 80.332; 85.943
1394.79Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 264-272
2312809 CIF
HKL
Paper
C26 H33 Cl3 N4 O4P -17.9118; 13.4409; 14.316
63.76; 82.393; 89.401
1351.51Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 264-272
2312810 CIF
HKL
Paper
C25 H29.4 Cl5 N4 O3.2P -17.8666; 12.9316; 14.7308
70.208; 81.435; 87.759
1394.18Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 264-272
2312811 CIF
HKL
Paper
C25 H28 Cl4 N4 O3P -18.0564; 11.5668; 15.0297
75.73; 85.666; 75.595
1314.53Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.
Acta crystallographica. Section C, Structural chemistry, 2025, 81, 264-272
2312832 CIF
HKL
Paper
C49 H40 Co2 N4 O14P n n a26.428; 17.871; 9.627
90; 90; 90
4547Lian, Zhaoxun; Zhao, Ning
Investigation into the third-order nonlinear optical properties of a three-dimensional cobalt(II) coordination polymer constructed from naphthalene-1,4-dicarboxylic acid and 4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312833 CIF
HKL
Paper
B8 Mg2 Ni2P b a m5.8791; 11.2982; 3.2771
90; 90; 90
217.676Pavlyuk, Nazar; Bondaruk, Alina; Zelinski, Anatoliy; Rozdzynska-Kielbik, Beata; Kulawik, Damian; Ciesielski, Wojciech; Pavlyuk, Volodymyr
New ternary boride MgNiB<sub>4</sub>: structural and hydriding properties.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312839 CIF
HKL
Paper
C54 H46 B2 F8 Fe2 N8 O4P -110.599; 13.9435; 18.859
83.672; 74.388; 71.152
2539.5Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.
Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312840 CIF
HKL
Paper
C58 H52 B2 Co2 F8 N10 O4P 1 21/n 111.9796; 12.9429; 18.6553
90; 97.868; 90
2865.3Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.
Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312841 CIF
HKL
Paper
C80 H68 B4 Co3 F16 N12 O8P -110.6863; 12.962; 15.377
80.478; 80.379; 85.651
2068.5Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.
Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312842 CIF
HKL
Paper
C56.22 H49.75 B2 F8 N8.89 O4.11 Zn2P -110.9172; 11.0896; 12.1795
101.725; 105.794; 101.012
1340.94Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.
Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312843 CIF
HKL
Paper
C59 H53.5 B2 F8 N10.5 Ni2 O4P -110.3788; 11.2806; 12.8562
74.85; 89.905; 84.861
1446.67Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.
Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312844 CIF
HKL
Paper
C59.5 H69 Cl2 N8 O10 Ru2P -18.8588; 18.8289; 20.4271
76.672; 87.948; 80.721
3272.1Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.
Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.
Acta crystallographica. Section C, Structural chemistry, 2025, 81

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