Crystallography Open Database

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2242446 CIF
HKL
C6 H2 Br4P 1 21/n 13.9431; 10.7566; 9.964
90; 100.557; 90
415.46Zakharov, Boris A.; Gal, Zoltan; Cruickshank, Dyanne; Boldyreva, Elena V.
Studying weak interactions in crystals at high pressures: when hardware matters
Acta Crystallographica Section E, 2018, 74, 613-619
2242447 CIF
HKL
C6 H2 Br4P 1 21/n 13.9431; 10.7566; 9.964
90; 100.557; 90
415.46Zakharov, Boris A.; Gal, Zoltan; Cruickshank, Dyanne; Boldyreva, Elena V.
Studying weak interactions in crystals at high pressures: when hardware matters
Acta Crystallographica Section E, 2018, 74, 613-619
2242448 CIF
HKL
C6 H2 Br4P 1 21/n 13.9431; 10.7566; 9.964
90; 100.557; 90
415.46Zakharov, Boris A.; Gal, Zoltan; Cruickshank, Dyanne; Boldyreva, Elena V.
Studying weak interactions in crystals at high pressures: when hardware matters
Acta Crystallographica Section E, 2018, 74, 613-619
2242449 CIF
HKL
Paper
C27 H18 OP b c a13.2129; 11.1224; 25.1604
90; 90; 90
3697.6Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one
Acta Crystallographica Section E, 2018, 74, 650-655
2242450 CIF
HKL
C33 H20 OP 1 21/c 117.118; 12.31; 11.152
90; 107.929; 90
2235.9Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one
Acta Crystallographica Section E, 2018, 74, 650-655
2242451 CIF
HKL
Paper
C12 H12 B F2 N3 OP 1 21/n 16.808; 24.8217; 14.4744
90; 100.489; 90
2405.1Feng, Huixiao; Yin, Zhenming
Crystal structure of difluorido{2-[(4-hydroxyphenyl)diazenyl]-3,5-dimethylpyrrolido}boron
Acta Crystallographica Section E, 2018, 74, 743-746
2242452 CIF
HKL
Paper
C11 H12 N6 O SP -17.2341; 9.3852; 9.7971
95.82; 91.116; 105.682
636.33Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jeyaprakash, Venkatesan; Velmurugan, Devadasan
Crystal structures and Hirshfeld surface analyses of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide
Acta Crystallographica Section E, 2018, 74, 718-723
2242453 CIF
HKL
Paper
C10 H11 N7 O SP 1 21/n 112.1333; 8.1561; 12.8442
90; 94.307; 90
1267.48Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jeyaprakash, Venkatesan; Velmurugan, Devadasan
Crystal structures and Hirshfeld surface analyses of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide
Acta Crystallographica Section E, 2018, 74, 718-723
2242454 CIF
HKL
Paper
C13 H14 Cl N3 O3P 1 21/c 110.1148; 11.2236; 14.579
90; 120.94; 90
1419.57Jeevaraj, Muthaiah; Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Thanigaimani, Kaliyaperumal; Balasubramani, Kasthuri
Crystal structure, hydrogen bonding and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate
Acta Crystallographica Section E, 2018, 74, 656-659
2242455 CIF
HKL
Paper
C16 H16 N4 O5 S2P -17.5308; 10.9167; 12.4438
66.058; 79.034; 72.156
887.47Morscher, Alexandra; de Souza, Marcus V. N.; Wardell, James L.; Harrison, William T. A.
Expected and unexpected products of reactions of 2-hydrazinylbenzothiazole with 3-nitrobenzenesulfonyl chloride in different solvents
Acta Crystallographica Section E, 2018, 74, 673-677
2242456 CIF
HKL
Paper
C13 H10 N4 O4 S2P -16.83537; 13.5788; 15.6907
99.382; 98.2324; 91.9841
1419.55Morscher, Alexandra; de Souza, Marcus V. N.; Wardell, James L.; Harrison, William T. A.
Expected and unexpected products of reactions of 2-hydrazinylbenzothiazole with 3-nitrobenzenesulfonyl chloride in different solvents
Acta Crystallographica Section E, 2018, 74, 673-677
2242457 CIF
HKL
Paper
C19 H15 N5 O9 S3P -110.0399; 10.7585; 11.3372
85.607; 71.369; 77.115
1131.17Morscher, Alexandra; de Souza, Marcus V. N.; Wardell, James L.; Harrison, William T. A.
Expected and unexpected products of reactions of 2-hydrazinylbenzothiazole with 3-nitrobenzenesulfonyl chloride in different solvents
Acta Crystallographica Section E, 2018, 74, 673-677
2242458 CIF
HKL
Paper
C22 H28 O3P 1 21 17.4103; 10.4681; 12.8121
90; 102.235; 90
971.28Laamari, Yassine; Ait Itto, Moulay Youssef; Riahi, Abdelkhalek; Chevreux, Sylviane; Auhmani, Aziz; Ketatni, El Mostafa
Crystal structure of (4b<i>S</i>,8a<i>R</i>)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexahydrophenanthren-2-yl acetate
Acta Crystallographica Section E, 2018, 74, 728-730
2242459 CIF
HKL
Paper
C28 H24 N2 O3P -110.2293; 10.9623; 11.3087
108.557; 96.7616; 110.409
1088.76Arafath, Md. Azharul; Kwong, Huey Chong; Adam, Farook; Razali, Mohd. R.
6,6'-[(1<i>E</i>,1'<i>E</i>)-Oxybis(4,1-phenylene)bis(azanylylidene)bis(methanylylidene)]bis(2-methylphenol): supramolecular assemblies in two dimensions mediated by weak C—H···N, C—H···O and C—H···π interactions
Acta Crystallographica Section E, 2018, 74, 687-690
2242460 CIF
HKL
Paper
C8 H5 F3 OC 1 2/c 113.8129; 12.6034; 8.3595
90; 90.396; 90
1455.27Dey, Dhananjay; Sirohiwal, Abhishek; Chopra, Deepak
Crystal packing analysis of <i>in situ</i> cryocrystallized 2,2,2-trifluoroacetophenone
Acta Crystallographica Section E, 2018, 74, 607-612
2242461 CIF
HKL
Paper
C16 H9 F O4P 1 21 14.0181; 5.7296; 27.5566
90; 91.66; 90
634.14Abou, Akoun; Yoda, Jules; Djandé, Abdoulaye; Coussan, Stéphane; Zoueu, T. Jérémie
Crystal structure of 2-oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate
Acta Crystallographica Section E, 2018, 74, 761-765
2242462 CIF
HKL
Paper
C30 H24 Fe2 O2P 1 21/n 15.81006; 22.7138; 8.38031
90; 91.785; 90
1105.4Linden, Anthony; Hamera-Fałdyga, Róża; Mlostoń, Grzegorz; Heimgartner, Heinz
Crystal structure of (<i>E</i>)-1,2-diferrocenyl-1,2-bis(furan-2-yl)ethene
Acta Crystallographica Section E, 2018, 74, 625-629
2242463 CIF
HKL
C20 H12 Br Mn N2 O5P 1 21/n 110.525; 18.187; 12.459
90; 105.928; 90
2293.3Lense, Sheri; Guzei, Ilia A.; Andersen, Jessica; Thao, Kong Choua
Crystal structures of a manganese(I) and a rhenium(I) complex of a bipyridine ligand with a non-coordinating benzoic acid moiety
Acta Crystallographica Section E, 2018, 74, 731-736
2242464 CIF
HKL
C24 H20 Cl N2 O6 ReP 1 21/c 115.462; 11.37; 13.37
90; 98.023; 90
2327.5Lense, Sheri; Guzei, Ilia A.; Andersen, Jessica; Thao, Kong Choua
Crystal structures of a manganese(I) and a rhenium(I) complex of a bipyridine ligand with a non-coordinating benzoic acid moiety
Acta Crystallographica Section E, 2018, 74, 731-736
2242465 CIF
HKL
Paper
C22 H32 N4 O5P -18.3604; 11.41; 12.4661
83.001; 83.364; 73.973
1130.24Elkin, Igor; Maris, Thierry; Christopherson, Jan-Constantin; Borchers, Tristan H.; Barrett, Christopher J.
Crystal structure of octane-1,8-diaminium 4,4'-(diazene-1,2-diyl)dibenzoate monohydrate
Acta Crystallographica Section E, 2018, 74, 724-727
2242466 CIF
HKL
Paper
C23 H30 O4C 1 c 142.287; 7.2848; 6.7006
90; 91.226; 90
2063.7Geiger, David K.; Geiger, H. Cristina; Morell, Dominic L.
An exploration of O—H···O and C—H···π interactions in a long-chain-ester-substituted phenylphenol: methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
Acta Crystallographica Section E, 2018, 74, 594-599
2242467 CIF
HKL
Paper
C32 H26 Cl N3 O2P -16.7722; 11.5017; 16.6305
80.224; 84.618; 81.077
1258.09Vishnupriya, R.; Selva Meenatchi, C.; Suresh, J.; Sumesh, R. V.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
Crystal structure and Hirshfeld surface analysis of 4'-(2-chlorophenyl)-1'-methyl-3''-phenyl-7'',8''-dihydro-5''<i>H</i>-dispiro[indoline-3,2'-pyrrolidine-3',6''-isoquinoline]-2,5''-dione
Acta Crystallographica Section E, 2018, 74, 660-663
2242468 CIF
HKL
Paper
C15 H13 Cl O2 SP c a 2117.964; 8.0234; 9.7761
90; 90; 90
1409.1Caracelli, Ignez; Zukerman-Schpector, Julio; Traesel, Henrique J.; Olivato, Paulo R.; Jotani, Mukesh M.; Tiekink, Edward R. T.
2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis
Acta Crystallographica Section E, 2018, 74, 703-708
2242469 CIF
HKL
C14 H16 N2 O2P 1 21/n 19.4094; 9.4697; 15.1613
90; 102.247; 90
1320.19Blignaut, Jacques; Lemmerer, Andreas
An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
Acta Crystallographica Section E, 2018, 74, 580-586
2242470 CIF
HKL
C23 H24 F N O2P 1 21/n 112.4146; 5.9101; 27.3645
90; 90.793; 90
2007.58Blignaut, Jacques; Lemmerer, Andreas
An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
Acta Crystallographica Section E, 2018, 74, 580-586
2242471 CIF
HKL
C15 H15 Cl N2 O4C 1 2/c 115.5817; 6.3914; 31.3238
90; 100.998; 90
3062.2Blignaut, Jacques; Lemmerer, Andreas
An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
Acta Crystallographica Section E, 2018, 74, 580-586
2242472 CIF
HKL
C15 H16 I N O2P 1 21/n 19.7224; 6.0571; 24.8767
90; 99.527; 90
1444.77Blignaut, Jacques; Lemmerer, Andreas
An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
Acta Crystallographica Section E, 2018, 74, 580-586
2242473 CIF
HKL
C15 H21 Cl N2 O4C 1 2 116.228; 6.4392; 15.5937
90; 104.289; 90
1579.1Blignaut, Jacques; Lemmerer, Andreas
An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
Acta Crystallographica Section E, 2018, 74, 580-586
2242474 CIF
HKL
C15 H19 Br N O2P 1 21/n 16.4391; 17.0023; 14.1588
90; 102.241; 90
1514.86Blignaut, Jacques; Lemmerer, Andreas
An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
Acta Crystallographica Section E, 2018, 74, 580-586
2242475 CIF
HKL
C15 H22 Br N O2P 21 21 216.279; 15.661; 15.88
90; 90; 90
1561.57Blignaut, Jacques; Lemmerer, Andreas
An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
Acta Crystallographica Section E, 2018, 74, 580-586
2242476 CIF
HKL
Paper
C13 H7 Br3 N2 O2P 1 21/c 118.1742; 4.7885; 16.0308
90; 104.56; 90
1350.31Hill, Tania N.; Savig, Kelsey L.; Lemmerer, Andreas
Crystal structure of 5-[2-(2,4,6-tribromophenyl)diazenyl]tropolone
Acta Crystallographica Section E, 2018, 74, 709-712
2242477 CIF
HKL
Paper
C49 H75 Li O9P 1 21/n 112.8434; 20.0919; 19.3168
90; 92.561; 90
4979.7Yamada, Manabu; Gandhi, Muniyappan Rajiv; Akimoto, Kazuhiko; Hamada, Fumio
Crystal structure of a supramolecular lithium complex of <i>p</i>-<i>tert</i>-butylcalix[4]arene
Acta Crystallographica Section E, 2018, 74, 575-579
2242478 CIF
HKL
Paper
C16 H22 Cl N3 O2 SP 1 21/c 115.13; 15.7219; 7.1203
90; 90.6; 90
1693.6Canossa, Stefano; Predieri, Giovanni; Graiff, Claudia
Hydrogen bonds and π–π interactions in two new crystalline phases of methylene blue
Acta Crystallographica Section E, 2018, 74, 587-593
2242479 CIF
HKL
Paper
C16 H19 N3 O4 S2P 1 21/n 17.867; 14.101; 15.027
90; 90.348; 90
1667Canossa, Stefano; Predieri, Giovanni; Graiff, Claudia
Hydrogen bonds and π–π interactions in two new crystalline phases of methylene blue
Acta Crystallographica Section E, 2018, 74, 587-593
2242480 CIF
HKL
Paper
F6 K2 ReP -3 m 15.834; 5.834; 4.546
90; 90; 120
134Louis-Jean, James; Mariappan Balasekaran, Samundeeswari; Smith, Dean; Salamat, Ashkan; Pham, Chien Thang; Poineau, Frederic
Syntheses, Raman spectroscopy and crystal structures of alkali hexafluoridorhenates(IV) revisited
Acta Crystallographica Section E, 2018, 74, 646-649
2242481 CIF
HKL
Paper
F6 Rb2 ReP -3 m 15.9926; 5.9926; 4.7177
90; 90; 120
146.72Louis-Jean, James; Mariappan Balasekaran, Samundeeswari; Smith, Dean; Salamat, Ashkan; Pham, Chien Thang; Poineau, Frederic
Syntheses, Raman spectroscopy and crystal structures of alkali hexafluoridorhenates(IV) revisited
Acta Crystallographica Section E, 2018, 74, 646-649
2242482 CIF
HKL
Paper
Cs2 F6 ReP -3 m 16.268; 6.268; 4.931
90; 90; 120
167.77Louis-Jean, James; Mariappan Balasekaran, Samundeeswari; Smith, Dean; Salamat, Ashkan; Pham, Chien Thang; Poineau, Frederic
Syntheses, Raman spectroscopy and crystal structures of alkali hexafluoridorhenates(IV) revisited
Acta Crystallographica Section E, 2018, 74, 646-649
2242483 CIF
HKL
C37 H23 NP -19.2277; 10.6445; 14.639
105.169; 94.806; 113.255
1246.35Miao, Bao-Xi; Tang, Xin-Xue; Zhang, Li-Fang
Synthesis, crystal structure and aggregation-induced emission of a new pyrene-based compound, 3,3-diphenyl-2-[4-(pyren-1-yl)phenyl]acrylonitrile
Acta Crystallographica Section E, 2018, 74, 638-641
2242484 CIF
HKL
Paper
C20 H18 N2 O2C 1 2/c 135.1343; 7.2564; 13.145
90; 95.553; 90
3335.57Ghichi, Nadir; Benboudiaf, Ali; Bensouici, Chawki; DJebli, Yacine; Merazig, Hocine
(<i>E</i>)-2-{[(2-Aminophenyl)imino]methyl}-5-(benzyloxy)phenol and (<i>Z</i>)-3-benzyloxy-6-{[(5-chloro-2-hydroxyphenyl)amino]methylidene}cyclohexa-2,4-dien-1-one
Acta Crystallographica Section E, 2018, 74, 737-742
2242485 CIF
HKL
Paper
C20 H16 Cl N O3P -15.959; 7.871; 17.9743
98.381; 93.817; 90.294
832.11Ghichi, Nadir; Benboudiaf, Ali; Bensouici, Chawki; DJebli, Yacine; Merazig, Hocine
(<i>E</i>)-2-{[(2-Aminophenyl)imino]methyl}-5-(benzyloxy)phenol and (<i>Z</i>)-3-benzyloxy-6-{[(5-chloro-2-hydroxyphenyl)amino]methylidene}cyclohexa-2,4-dien-1-one
Acta Crystallographica Section E, 2018, 74, 737-742
2242486 CIF
HKL
C8 H10 Ba N2 O9 S2P 1 21/n 18.2086; 18.8899; 9.8999
90; 99.5197; 90
1513.94Nazarenko, Alexander Y.
Crystal structure of strontium and barium acesulafame (6-methyl-4-oxo-4<i>H</i>-1,2,3-oxathiazin-3-ide 2,2-dioxide)
Acta Crystallographica Section E, 2018, 74, 698-702
2242487 CIF
HKL
Paper
C8 H10 N2 O9 S2 SrP 1 21/n 17.9695; 18.5217; 9.731
90; 99.651; 90
1416.05Nazarenko, Alexander Y.
Crystal structure of strontium and barium acesulafame (6-methyl-4-oxo-4<i>H</i>-1,2,3-oxathiazin-3-ide 2,2-dioxide)
Acta Crystallographica Section E, 2018, 74, 698-702
2242488 CIF
HKL
Paper
C55 H51 Cl8 Ir O P4P 1 21/n 112.3477; 24.7472; 19.0123
90; 91.7; 90
5807.05Reitsamer, Christian; Schlapp-Hackl, Inge; Partl, Gabriel; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
Crystal structure of an iridium(III) complex of the [C(dppm)~2~] PCP pincer ligand system and its conjugate CH acid form
Acta Crystallographica Section E, 2018, 74, 620-624
2242489 CIF
HKL
Paper
C52 H59 Cl5 Ir O6.5 P4P 1 21/n 119.7138; 22.7327; 25.312
90; 98.781; 90
11210.6Reitsamer, Christian; Schlapp-Hackl, Inge; Partl, Gabriel; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
Crystal structure of an iridium(III) complex of the [C(dppm)~2~] PCP pincer ligand system and its conjugate CH acid form
Acta Crystallographica Section E, 2018, 74, 620-624
2242490 CIF
HKL
Paper
C6 H13 N O2P 1 21 19.6757; 5.2885; 28.0136
90; 98.3; 90
1418.44Curland, Sofia; Meirzadeh, Elena; Diskin-Posner, Yael
Crystal structure of a new polymorph of (2<i>S</i>,3<i>S</i>)-2-amino-3-methylpentanoic acid
Acta Crystallographica Section E, 2018, 74, 776-779
2242491 CIF
HKL
Paper
C28 H25 N OP -18.0535; 9.0457; 15.352
106.553; 101.572; 94.385
1039.6Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives
Acta Crystallographica Section E, 2018, 74, 780-785
2242492 CIF
HKL
C35 H25 N OC 1 2/c 131.2875; 9.047; 18.3643
90; 99.388; 90
5128.5Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives
Acta Crystallographica Section E, 2018, 74, 780-785
2242493 CIF
HKL
Paper
C72 H82 Hg N12 Se6C 1 2/c 112.7788; 27.276; 20.18
90; 95.591; 90
7000.4Rani, Varsha; Singh, Harkesh B.; Butcher, Ray J.
Synthesis and structure of an arylselenenium(II) cation, [C~34~H~41~N~4~Se^+^]~2~[Hg(SeCN)~4~]^2{-^}, based on a 5-<i>tert</i>-butyl-1,3-bis(1-pentyl-1<i>H</i>-benzimidazol-2-yl)benzene scaffold
Acta Crystallographica Section E, 2018, 74, 786-790
2242494 CIF
HKL
Paper
C30 H17 O11 P Ru3 SP -19.6922; 12.7459; 13.603
103.301; 102.938; 91.771
1587.83bin Shawkataly, Omar; Abdelnasir, Hafiz Malik Hussien; Sirat, Siti Syaida; Jotani, Mukesh M.; Tiekink, Edward R. T.
Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis
Acta Crystallographica Section E, 2018, 74, 791-795
2242495 CIF
HKL
Paper
C52.59 H45.18 Cl7.18 Fe2 P4C 1 2/c 19.7528; 23.6871; 23.6871
90; 100.541; 90
5379.7McNeil, Jr, Derek L.; Beckford, Daihlia J.; Kneebone, Jared L.; Carpenter, Stephanie H.; Brennessel, William W.; Neidig, Michael L.
Crystal structures of two new six-coordinate iron(III) complexes with 1,2-bis(diphenylphosphane) ligands
Acta Crystallographica Section E, 2018, 74, 803-807

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