Crystallography Open Database

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2020738 CIF
Paper
C30 H18.25 N4 O0.12 SC 1 2/c 128.338; 12.9466; 26.799
90; 113.336; 90
9027.8Averkiev, Boris B.; Davydenko, Iryna; Wang, Xu; Barlow, Stephen; Marder, Seth R.
Crystal structure of 5,6-bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole: distortion from a hypothetical higher-symmetry structure
Acta Crystallographica Section C, 2017, 73, 319-324
2020740 CIF
HKL
Paper
C6 H9 As Cl N O3P 1 21/c 116.6534; 7.4129; 7.6073
90; 97.795; 90
930.44Smith, Graham; Wermuth, Urs D.
Unusual 4-arsonoanilinium cationic species in the hydrochloride salt of (4-aminophenyl)arsonic acid and formed in the reaction of the acid with copper(II) sulfate, copper(II) chloride and cadmium chloride
Acta Crystallographica Section C, 2017, 73
2020741 CIF
HKL
Paper
C12 H34 As2 Cu N2 O22 S2P 1 21/c 115.0784; 11.2302; 8.6756
90; 99.305; 90
1449.74Smith, Graham; Wermuth, Urs D.
Unusual 4-arsonoanilinium cationic species in the hydrochloride salt of (4-aminophenyl)arsonic acid and formed in the reaction of the acid with copper(II) sulfate, copper(II) chloride and cadmium chloride
Acta Crystallographica Section C, 2017, 73
2020742 CIF
HKL
Paper
C12 H18 As2 Cl4 Cu N2 O6P b c a7.6315; 7.1244; 38.0925
90; 90; 90
2071.08Smith, Graham; Wermuth, Urs D.
Unusual 4-arsonoanilinium cationic species in the hydrochloride salt of (4-aminophenyl)arsonic acid and formed in the reaction of the acid with copper(II) sulfate, copper(II) chloride and cadmium chloride
Acta Crystallographica Section C, 2017, 73
2020743 CIF
HKL
Paper
C12 H18 As2 Cd Cl4 N2 O6P b c a7.5525; 7.2578; 38.5872
90; 90; 90
2115.14Smith, Graham; Wermuth, Urs D.
Unusual 4-arsonoanilinium cationic species in the hydrochloride salt of (4-aminophenyl)arsonic acid and formed in the reaction of the acid with copper(II) sulfate, copper(II) chloride and cadmium chloride
Acta Crystallographica Section C, 2017, 73
2020745 CIF
HKL
Paper
C9 H10 Cl F4 N OP 1 21/c 14.7874; 8.2086; 27.2894
90; 92.803; 90
1071.13Lu, Norman; Wei, Rong-Jyun; Lin, Kwan-Yu; Alagesan, Mani; Wen, Yuh-Sheng; Liu, Ling-Kang
Weak hydrogen bonding and fluorous interactions in the chloride and bromide salts of 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium
Acta Crystallographica Section C, 2017, 73
2020746 CIF
HKL
C9 H10 Br F4 N OP 1 21/c 14.7977; 8.3123; 27.739
90; 92.646; 90
1105.05Lu, Norman; Wei, Rong-Jyun; Lin, Kwan-Yu; Alagesan, Mani; Wen, Yuh-Sheng; Liu, Ling-Kang
Weak hydrogen bonding and fluorous interactions in the chloride and bromide salts of 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium
Acta Crystallographica Section C, 2017, 73
2020747 CIF
HKL
Al4 Li9 Sn5P -3 m 14.717; 4.717; 17.077
90; 90; 120
329.06Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Tarasiuk, Ivan; Ehrenberg, Helmut
Li~9~Al~4~Sn~5~ as a new ordered superstructure of the Li~13~Sn~5~ type
Acta Crystallographica Section C, 2017, 73
2020748 CIF
HKL
Paper
C15 H8 Cl Mn N2 O3 SP 1 21/c 115.008; 11.798; 9.0384
90; 106.756; 90
1532.4Stenger-Smith, Jenny; Chakraborty, Indranil; Carrington, Samantha; Mascharak, Pradip
Synthesis and structures of photoactive manganese‒carbonyl complexes derived from 2-(pyridin-2-yl)-1,3-benzothiazole and 2-(quinolin-2-yl)-1,3-benzothiazole
Acta Crystallographica Section C, 2017, 73
2020749 CIF
HKL
C19 H10 Cl Mn N2 O3 SP 1 21/n 19.1239; 16.4292; 12.2101
90; 96.737; 90
1817.64Stenger-Smith, Jenny; Chakraborty, Indranil; Carrington, Samantha; Mascharak, Pradip
Synthesis and structures of photoactive manganese‒carbonyl complexes derived from 2-(pyridin-2-yl)-1,3-benzothiazole and 2-(quinolin-2-yl)-1,3-benzothiazole
Acta Crystallographica Section C, 2017, 73
2020757 CIF
HKL
Paper
C14 H36 Cl2 Co N4 O2P 1 21/c 18.2864; 17.0679; 13.9733
90; 90.735; 90
1976.1Van Heuvelen, Katherine M.; Lee, Isabell; Arriola, Katherine; Griffin, Rilke; Ye, Christopher; Takase, Michael K.
Crystal structure and spectroscopic characterization of a cobalt(II) tetraazamacrocycle: completing a series of first-row transition-metal complexes
Acta Crystallographica Section C, 2017, 73
2020758 CIF
HKL
Paper
C16 H14 B Li O7P 1 21 16.5592; 9.1328; 13.7163
90; 93.9; 90
819.76Wong, Lawrence W.-Y.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Williams, Ian D.
Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis crystallization
Acta Crystallographica Section C, 2017, 73
2020759 CIF
HKL
Paper
C16 H16 B N O6P 1 21 17.49015; 8.24219; 13.275
90; 92.8753; 90
818.5Wong, Lawrence W.-Y.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Williams, Ian D.
Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis crystallization
Acta Crystallographica Section C, 2017, 73
2020760 CIF
HKL
Paper
C32 H48 B N O6P 21 21 219.0372; 15.5934; 44.5357
90; 90; 90
6276Wong, Lawrence W.-Y.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Williams, Ian D.
Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis crystallization
Acta Crystallographica Section C, 2017, 73
2020761 CIF
HKL
Paper
C16 H20 Br2 Cu N4 O2P -19.0673; 10.1144; 11.7417
69.013; 77.791; 81.901
980.2Smolentsev, Anton I.
Copper(II) bromide, nitrate and perchlorate complexes with sterically demanding <i>N</i>-(6-methylpyridin-2-yl)acetamide ligands
Acta Crystallographica Section C, 2017, 73
2020762 CIF
HKL
Paper
C16 H22 Cu N6 O9P b c n13.3089; 8.4494; 18.535
90; 90; 90
2084.3Smolentsev, Anton I.
Copper(II) bromide, nitrate and perchlorate complexes with sterically demanding <i>N</i>-(6-methylpyridin-2-yl)acetamide ligands
Acta Crystallographica Section C, 2017, 73
2020763 CIF
HKL
Paper
C16 H22 Cl2 Cu N4 O11C 1 2/c 118.7332; 8.2315; 15.7876
90; 109.1; 90
2300.46Smolentsev, Anton I.
Copper(II) bromide, nitrate and perchlorate complexes with sterically demanding <i>N</i>-(6-methylpyridin-2-yl)acetamide ligands
Acta Crystallographica Section C, 2017, 73
2020764 CIF
HKL
Paper
C18 H21 N3 O15 S2C 1 2/c 119.951; 11.7885; 20.891
90; 105.625; 90
4731.8Truong, Khai-Nghi; Lothmann, Niklas; Englert, Ulli
A whole zoo of hydrogen bonds in one crystal structure: tris(isonicotinium) hydrogensulfate sulfate monohydrate
Acta Crystallographica Section C, 2017, 73, 525-530
2020765 CIF
HKL
Paper
C12 H10 Cl N5 O6P -17.1403; 8.6745; 11.573
93.721; 93.714; 104.23
690.94Mohana, Marimuthu; Thomas Muthiah, Packianathan; Butcher, Ray J.
Supramolecular interactions in carboxylate and sulfonate salts of 2,6-diamino-4-chloropyrimidinium
Acta Crystallographica Section C, 2017, 73, 536-540
2020766 CIF
HKL
Paper
C11 H15 Cl N4 O4 SP -16.54; 7.2557; 15.7696
81.617; 89.511; 74.154
711.79Mohana, Marimuthu; Thomas Muthiah, Packianathan; Butcher, Ray J.
Supramolecular interactions in carboxylate and sulfonate salts of 2,6-diamino-4-chloropyrimidinium
Acta Crystallographica Section C, 2017, 73, 536-540
2020767 CIF
HKL
Paper
C12 H11 F N2 O4P 1 21/c 113.6345; 6.9015; 12.6905
90; 105.429; 90
1151.1Mohana, Marimuthu; Muthiah, Packianathan Thomas; McMillen, Colin D.
Supramolecular hydrogen-bonding patterns in 1:1 cocrystals of 5-fluorouracil with 4-methylbenzoic acid and 3-nitrobenzoic acid
Acta Crystallographica Section C, 2017, 73, 259-263
2020768 CIF
HKL
C11 H8 F N3 O6P -15.9011; 9.795; 11.674
110.76; 91.84; 99.59
619.1Mohana, Marimuthu; Muthiah, Packianathan Thomas; McMillen, Colin D.
Supramolecular hydrogen-bonding patterns in 1:1 cocrystals of 5-fluorouracil with 4-methylbenzoic acid and 3-nitrobenzoic acid
Acta Crystallographica Section C, 2017, 73, 259-263
2020769 CIF
HKL
Paper
C10 H30 Mn N6 O4P -18.386; 9.1422; 12.9405
69.526; 87.16; 76.788
904.33Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R.
The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn)
Acta Crystallographica Section C, 2017, 73, 442-446
2020770 CIF
HKL
C10 H30 Fe N6 O4P -18.3426; 9.1332; 12.8165
70.423; 86.074; 75.628
891.19Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R.
The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn)
Acta Crystallographica Section C, 2017, 73, 442-446
2020771 CIF
HKL
C10 H30 Co N6 O4P -18.3029; 9.1295; 12.7175
71.021; 85.776; 75.146
881.08Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R.
The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn)
Acta Crystallographica Section C, 2017, 73, 442-446
2020772 CIF
HKL
C10 H30 N6 Ni O4P -18.2974; 9.0619; 12.5998
71.96; 85.204; 74.321
867.3Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R.
The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn)
Acta Crystallographica Section C, 2017, 73, 442-446
2020773 CIF
HKL
C10 H30 Cu N6 O4P -18.2953; 8.9144; 12.7148
75.244; 85.082; 71.226
860.84Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R.
The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn)
Acta Crystallographica Section C, 2017, 73, 442-446
2020774 CIF
HKL
C10 H30 N6 O4 ZnP -18.3223; 9.1059; 12.7492
70.855; 85.8; 75.434
883.34Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R.
The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn)
Acta Crystallographica Section C, 2017, 73, 442-446
2020775 CIF
HKL
Paper
C62 H40 Mg N6 O18P -19.2595; 10.2711; 16.0049
96.056; 92.679; 115.714
1356.47Liu, Jian-Jun; Liu, Teng; Huang, Chang-Cang
Synthesis and characterization of a photochromic magnesium(II) coordination polymer based on a naphthalene diimide ligand
Acta Crystallographica Section C, 2017, 73, 437-441
2020776 CIF
HKL
Paper
C62 H58 Cl2 Co2 N6 O18 P2P 1 21/c 111.0638; 14.0258; 20.8917
90; 101.59; 90
3175.84Anjana, S. S.; Varghese, Babu; Prasad, Edamana
Dinuclear cobalt(II) complexes with double phosphate ester bridges and tetradentate ligands having anisole or quinoline appendages
Acta Crystallographica Section C, 2017, 73, 492-497
2020777 CIF
HKL
Paper
C66 H56 Cl2 Co2 N8 O16 P2P 1 21/c 113.0021; 12.8075; 19.8373
90; 93.008; 90
3298.84Anjana, S. S.; Varghese, Babu; Prasad, Edamana
Dinuclear cobalt(II) complexes with double phosphate ester bridges and tetradentate ligands having anisole or quinoline appendages
Acta Crystallographica Section C, 2017, 73, 492-497
2020778 CIF
HKL
Paper
C90 H68 Ca O29 Zn6I 41/a33.1506; 33.1506; 16.6829
90; 90; 90
18333.9Guo, Pei-Ying; Ma, De-Yun; Guo, Hai-Fu
A twofold interpenetrating three-dimensional heterometallic metal‒organic framework with pcu topology based on 2-methylbiphenyl-4,4'-dicarboxylic acid
Acta Crystallographica Section C, 2017, 73, 470-475
2020779 CIF
HKL
Paper
C18 H26 Ag2 N10 O6 S3P 1 21/n 18.3665; 23.1277; 13.5984
90; 98.221; 90
2604.2Fu, Wei-Wei; Li, Juan; Liu, Shu-Ting; Zhao, Dan; Zhou, Xue; Tong, Yang
A one-dimensional silver(I) coordination polymer based on 5-methyl-1,3,4-thiadiazol-2-amine and pyridine-2,3-dicarboxylate
Acta Crystallographica Section C, 2017, 73, 498-502
2020780 CIF
HKL
Paper
C24 H10 Cd F10 N2 O5P 1 21/c 112.9134; 21.035; 9.1946
90; 93.696; 90
2492.4Kong, Ya-Jie; Li, Peng; Han, Li-Juan; Fan, Lu-Tong; Li, Peng-Peng; Yin, Shuang
Two cadmium(II) fluorous coordination compounds tuned by different bipyridines
Acta Crystallographica Section C, 2017, 73, 424-429
2020781 CIF
HKL
Paper
C24 H12 Cd F10 N2 O6C 1 2/c 121.402; 11.711; 10.955
90; 106.639; 90
2630.8Kong, Ya-Jie; Li, Peng; Han, Li-Juan; Fan, Lu-Tong; Li, Peng-Peng; Yin, Shuang
Two cadmium(II) fluorous coordination compounds tuned by different bipyridines
Acta Crystallographica Section C, 2017, 73, 424-429
2020782 CIF
HKL
Paper
C10 H28 Cu N2 O8P 1 21/c 115.7523; 7.1201; 15.954
90; 112.709; 90
1650.65Şen, Fatih; Kansiz, Sevgi; Uçar, İbrahim
A one-dimensional copper(II) coordination polymer incorporating succinate and <i>N</i>,<i>N</i>-diethylethylenediamine ligands: crystallographic analysis, vibrational and surface features, and DFT analysis
Acta Crystallographica Section C, 2017, 73, 517-524
2020783 CIF
HKL
Paper
C20 H20 N2 O4P 1 21 15.3048; 31.891; 10.508
90; 98.184; 90
1759.6Kerr, Hannah E.; Softley, Lorna K.; Suresh, Kuthuru; Hodgkinson, Paul; Evans, Ivana Radosavljevic
Structure and physicochemical characterization of a naproxen–picolinamide cocrystal
Acta Crystallographica Section C, 2017, 73, 168-175
2020784 CIF
HKL
Paper
C26 H17 N5 O2 S2P 1 21/n 17.1707; 22.8006; 13.8237
90; 97.047; 90
2243.05Pöppler, Ann-Christin; Corlett, Emily K.; Pearce, Harriet; Seymour, Mark P.; Reid, Matthew; Montgomery, Mark G.; Brown, Steven P.
Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil
Acta Crystallographica Section C, 2017, 73, 149-156
2020785 CIF
HKL
C13 H13 Cl2 N5 O2I 41/a19.513; 19.513; 17.613
90; 90; 90
6706Freire, Eleonora; Echeverría, Gustavo A.; Baggio, Ricardo
Lamotriginium crotonate and lamotriginium salicylate ethanol monosolvate: the role of solvent molecules in the packing organization
Acta Crystallographica Section C, 2017, 73, 563-568
2020786 CIF
HKL
C18 H19 Cl2 N5 O4P -17.9389; 12.2938; 12.3282
61.781; 79.379; 72.313
1008.91Freire, Eleonora; Echeverría, Gustavo A.; Baggio, Ricardo
Lamotriginium crotonate and lamotriginium salicylate ethanol monosolvate: the role of solvent molecules in the packing organization
Acta Crystallographica Section C, 2017, 73, 563-568
2020787 CIF
HKL
Paper
C49 H41 Cu F6 N O2 P3P 1 21/n 110.5376; 21.5025; 19.9462
90; 99.079; 90
4462.9Shou, Rong-Er; Song, Li; Chai, Wen-Xiang; Qin, Lai-Shun; Wang, Tian-Gen
A new phosphorescent heteroleptic cuprous complex with a neutral 2-methylquinolin-8-ol ligand: synthesis, structure characterization, properties and TD–DFT calculations
Acta Crystallographica Section C, 2017, 73, 486-491
2020788 CIF
HKL
Paper
C44 H52 Cu4 N4 O12P 1 21/c 116.2592; 14.2078; 9.256
90; 92.527; 90
2136.13Gungor, Elif
A new stepped tetranuclear copper(II) complex: synthesis, crystal structure and photoluminescence properties
Acta Crystallographica Section C, 2017, 73, 393-398
2020789 CIF
HKL
Paper
C18 H12 N2 OP 1 21/c 113.304; 5.1796; 19.6396
90; 95.143; 90
1347.9Su, Yan-Xiao; Zhang, Chao-Zhi; Song, Ming-Xia
Optical properties of (<i>Z</i>)-2-(2-phenylhydrazinylidene)acenaphthen-1(2<i>H</i>)-one: a potential electron donor in organic solar cells
Acta Crystallographica Section C, 2017, 73, 458-463
2020790 CIF
HKL
Paper
C3 H18 F6 N9 VP a -314.095; 14.095; 14.095
90; 90; 90
2800.2Black, Cameron; Lightfoot, Philip
Crystal structure of guanidinium hexafluoridovanadate(III), (CN~3~H~6~)~3~[VF~6~]: an unusual hybrid compound related to perovskite
Acta Crystallographica Section C, 2017, 73, 244-246
2020791 CIF
HKL
Paper
C32 H22 N4 O4 S4P 1 2/c 113.1813; 7.2661; 15.6283
90; 96.933; 90
1485.88Zarei, Seyed Amir; Piltan, Mohammad; Mashhun, Asmar; Rudbari, Hadi Amiri; Bruno, Giuseppe
2,2'-[(Disulfanediyl)bis{5-[(1<i>E</i>)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl}]diphenol: synthesis, crystal structure and calculation of molecular hyperpolarizability
Acta Crystallographica Section C, 2017, 73
2020792 CIF
HKL
Paper
C16 H14 F4 N2 O4 SP -17.0975; 7.9093; 16.9976
86.16; 83.141; 66.564
869Lu, Norman; Chiang, Hsing-Fang; Wei, Rong-Jyun; Wen, Yuh-Sheng; Liu, Ling-Kang
Molecular structures of 3-[(2,2,3,3-tetrafluoropropoxy)methyl]- and 3-[(2,2,3,3,3-pentafluoropropoxy)methyl]pyridinium saccharinates
Acta Crystallographica Section C, 2017, 73
2020793 CIF
HKL
C16 H13 F5 N2 O4 SI -421.6747; 21.6747; 7.285
90; 90; 90
3422.44Lu, Norman; Chiang, Hsing-Fang; Wei, Rong-Jyun; Wen, Yuh-Sheng; Liu, Ling-Kang
Molecular structures of 3-[(2,2,3,3-tetrafluoropropoxy)methyl]- and 3-[(2,2,3,3,3-pentafluoropropoxy)methyl]pyridinium saccharinates
Acta Crystallographica Section C, 2017, 73
2020794 CIF
HKL
Paper
C22 H28 N2 O4P 21 21 215.0591; 16.7533; 23.5587
90; 90; 90
1996.76Georgilis, Evangelos; Gessmann, Renate; Mitraki, Anna; Petratos, Kyriacos
Diphenylalanine in tetrahydrofuran: a highly potent candidate for the development of novel nanomaterials
Acta Crystallographica Section C, 2017, 73, 447-450
2020795 CIF
HKL
C22 H28 N2 O4P 21 21 215.0827; 16.7903; 24.0532
90; 90; 90
2052.7Georgilis, Evangelos; Gessmann, Renate; Mitraki, Anna; Petratos, Kyriacos
Diphenylalanine in tetrahydrofuran: a highly potent candidate for the development of novel nanomaterials
Acta Crystallographica Section C, 2017, 73, 447-450
2020796 CIF
HKL
Paper
C27 H25 N5P 1 21/c 18.1493; 8.5209; 34.4887
90; 96.648; 90
2378.8Bu, Fan-Zhi; Tan, Xue-Jie; Xing, Dian-Xiang; Wang, Chao
Design, synthesis, crystal structure and <i>in vitro</i> cytotoxic properties of a novel Schiff base derived from indole and biphenyl
Acta Crystallographica Section C, 2017, 73, 546-555

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