Crystallography Open Database

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2242166 CIF
HKL
Paper
Ba Fe Mn2 O12 P3P b c n6.5899; 17.6467; 8.5106
90; 90; 90
989.7Alhakmi, Ghaleb; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen
Crystal structures of two alkaline earth (<i>M</i> = Ba and Sr) dimanganese(II) iron(III) tris(orthophosphates)
Acta Crystallographica Section E, 2017, 73, 767-770
2242167 CIF
HKL
Paper
Fe Mn2 O12 P3 SrP b c n6.4304; 17.8462; 8.4906
90; 90; 90
974.37Alhakmi, Ghaleb; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen
Crystal structures of two alkaline earth (<i>M</i> = Ba and Sr) dimanganese(II) iron(III) tris(orthophosphates)
Acta Crystallographica Section E, 2017, 73, 767-770
2242326 CIF
HKL
Paper
C30 H24 N6P b c n11.6178; 15.7762; 12.8621
90; 90; 90
2357.4Fangmann, Pia; Schmidtmann, Marc; Beckhaus, Rüdiger
Crystal structures of 2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene and 2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane disolvate
Acta Crystallographica Section E, 2018, 74, 167-171
2242566 CIF
HKL
Paper
C57 H54 Br4 Cl2 N8 Ni2 O13P b c n19.103; 17.414; 19.053
90; 90; 90
6338Okeke, Ugochukwu; Otchere, Raymond; Gultneh, Yilma; Butcher, Ray J.
The crystal structure of bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenol]nickel(II) bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenolato]nickel(II) bis(perchlorate) methanol monosolvate, a structure containing strong inter-species hydrogen bonds
Acta Crystallographica Section E, 2018, 74, 1121-1125
2242584 CIF
HKL
Paper
C22 H33 F6 Fe Ni O P S4P b c n15.4081; 18.3762; 19.2154
90; 90; 90
5440.69Harrison, Daniel J.; Lough, Alan J.; Fekl, Ulrich
A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni—Fe distance and interplanar fold
Acta Crystallographica Section E, 2018, 74, 1222-1226
2242871 CIF
HKL
C15 H10 Cl NP b c n13.3417; 7.103; 25.1418
90; 90; 90
2382.6Udayakumar, Mani; Cerón, Margarita; Ceballos, Paulina; Percino, Judith; Thamotharan, Subbiah
Quantitative analysis of weak non-covalent interactions in (<i>Z</i>)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from <i>PIXEL</i> and Hirshfeld surface analysis
Acta Crystallographica Section E, 2019, 75, 499-505
2243006 CIF
HKL
Paper
C22 H8 F8 N2 O2P b c n18.8516; 10.6512; 9.2196
90; 90; 90
1851.22Peloquin, Andrew J.; Corley, Cynthia A.; Adas, Sonya K.; Balaich, Gary J.; Iacono, Scott T.
Crystal structures and Hirshfeld surface analysis of a series of 4-<i>O</i>-arylperfluoropyridines
Acta Crystallographica Section E, 2019, 75, 1102-1107
2243186 CIF
HKL
Paper
C16 H11 Cl N2 O5P b c n12.6336; 7.0701; 33.5956
90; 90; 90
3000.8Gotoh, Kazuma; Ishida, Hiroyuki
Crystal structure of 4-chloro-2-nitrobenzoic acid with 4-hydroxyquinoline: a disordered structure over two states of 4-chloro-2-nitrobenzoic acid‒quinolin-4(1<i>H</i>)-one (1/1) and 4-hydroxyquinolinium 4-chloro-2-nitrobenzoate
Acta Crystallographica Section E, 2019, 75, 1853-1856
2243265 CIF
HKL
Paper
C44.836 H83.674 Ba7 O33.892P b c n15.7831; 14.0136; 30.5583
90; 90; 90
6758.83Samolová, Erika; Fábry, Jan
Poly[[tetradecakis(μ-propionato)heptabarium] propionic acid monosolvate tetrahydrate]
Acta Crystallographica Section E, 2020, 76, 264-269
2243435 CIFC12 H14 O3P b c n13.0747; 10.9656; 7.5822
90; 90; 90
1087.07Fortes, A. Dominic
Phenol hemihydrate: redetermination of the crystal structure by neutron powder diffraction, Hirshfeld surface analysis and characterization of the thermal expansion
Acta Crystallographica Section E, 2020, 76, 1062-1069
2243436 CIFC12 H14 O3P b c n13.1334; 10.6781; 7.6125
90; 90; 90
1067.57Fortes, A. Dominic
Phenol hemihydrate: redetermination of the crystal structure by neutron powder diffraction, Hirshfeld surface analysis and characterization of the thermal expansion
Acta Crystallographica Section E, 2020, 76, 1062-1069
2243437 CIFC12 H14 O3P b c n12.9747; 10.5449; 7.48
90; 90; 90
1023.39Fortes, A. Dominic
Phenol hemihydrate: redetermination of the crystal structure by neutron powder diffraction, Hirshfeld surface analysis and characterization of the thermal expansion
Acta Crystallographica Section E, 2020, 76, 1062-1069
2243449 CIF
HKL
Paper
C15 H8 N2 S5P b c n3.9458; 11.434; 33.366
90; 90; 90
1505.3Kafuta, Kevin; Golz, Christopher; Alcarazo, Manuel
Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate
Acta Crystallographica Section E, 2020, 76, 1126-1130
2243482 CIF
HKL
Paper
C32 H30 N4 O2 S4P b c n15.4653; 7.9639; 24.8116
90; 90; 90
3055.9Paulus, Georgiana; Kwong, Huey Chong; Crouse, Karen A.; Tiekink, Edward R. T.
2-[(1<i>E</i>)-[(<i>Z</i>)-2-({[(1<i>Z</i>)-[(<i>E</i>)-2-[(2-Hydroxyphenyl)methylidene]hydrazin-1-ylidene]({[(4-methylphenyl)methyl]sulfanyl})methyl]disulfanyl}({[(4-methylphenyl)methyl]sulfanyl})methylidene)hydrazin-1-ylidene]methyl]phenol: crystal structure, Hirshfeld surface analysis and computational study
Acta Crystallographica Section E, 2020, 76, 1245-1250
2243504 CIF
HKL
Paper
C5 H7 Cu I N O SP b c n26.982; 8.195; 7.351
90; 90; 90
1625.4Wheaton, Amelia M.; Guzei, Ilia A.; Berry, John F.
Structural diversity in copper(I) iodide complexes with 6-thioxopiperidin-2-one, piperidine-2,6-dithione and isoindoline-1,3-dithione ligands
Acta Crystallographica Section E, 2020, 76, 1336-1344
2243686 CIF
HKL
Paper
K Mo2 O8 TbP b c n5.0826; 18.1273; 7.9875
90; 90; 90
735.92Chong, Saehwa; Perry, Samuel; Riley, Brian J.; Nelson, Zayne J.
Crystal structures and comparisons of potassium rare-earth molybdates K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
Acta Crystallographica Section E, 2020, 76, 1871-1875
2243687 CIF
HKL
Paper
Dy K Mo2 O8P b c n5.0776; 18.1214; 7.9428
90; 90; 90
730.84Chong, Saehwa; Perry, Samuel; Riley, Brian J.; Nelson, Zayne J.
Crystal structures and comparisons of potassium rare-earth molybdates K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
Acta Crystallographica Section E, 2020, 76, 1871-1875
2243688 CIF
HKL
Paper
Ho K Mo2 O8P b c n5.077; 18.161; 7.934
90; 90; 90
731.5Chong, Saehwa; Perry, Samuel; Riley, Brian J.; Nelson, Zayne J.
Crystal structures and comparisons of potassium rare-earth molybdates K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
Acta Crystallographica Section E, 2020, 76, 1871-1875
2243689 CIF
HKL
Paper
Er K Mo2 O8P b c n5.0602; 18.1965; 7.892
90; 90; 90
726.68Chong, Saehwa; Perry, Samuel; Riley, Brian J.; Nelson, Zayne J.
Crystal structures and comparisons of potassium rare-earth molybdates K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
Acta Crystallographica Section E, 2020, 76, 1871-1875
2243690 CIF
HKL
Paper
K Mo2 O8 YbP b c n5.0417; 18.3039; 7.8693
90; 90; 90
726.2Chong, Saehwa; Perry, Samuel; Riley, Brian J.; Nelson, Zayne J.
Crystal structures and comparisons of potassium rare-earth molybdates K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
Acta Crystallographica Section E, 2020, 76, 1871-1875
2243691 CIF
HKL
Paper
K Lu Mo2 O8P b c n5.0292; 18.2519; 7.8174
90; 90; 90
717.58Chong, Saehwa; Perry, Samuel; Riley, Brian J.; Nelson, Zayne J.
Crystal structures and comparisons of potassium rare-earth molybdates K<i>RE</i>(MoO~4~)~2~ (<i>RE</i> = Tb, Dy, Ho, Er, Yb, and Lu)
Acta Crystallographica Section E, 2020, 76, 1871-1875
2243716 CIF
HKL
C12 H14 Cl2 N2 O2 SnP b c n19.9848; 10.3723; 14.4644
90; 90; 90
2998.3Henkel, Felix; Reuter, Hans
Two coordination compounds of SnCl~2~ with 4-methylpyridine <i>N</i>-oxide
Acta Crystallographica Section E, 2021, 77, 91-95
2243849 CIF
HKL
Paper
C14 H6 F4 O2P b c n7.0588; 7.4008; 21.5265
90; 90; 90
1124.56Brown, Loren C.; Balaich, Gary J.
Crystal structure of 1,2-bis(3,5-difluorophenyl)ethane-1,2-dione
Acta Crystallographica Section E, 2021, 77, 700-702
2243943 CIF
HKL
Paper
C12 H26 Hg N2 O2 S4P b c n12.235; 8.017; 21.251
90; 90; 90
2084Qadir, Adnan M.; Kansiz, Sevgi; Dege, Necmi; Saif, Eiad
Crystal structure and Hirshfeld surface analysis of bis[(ethoxymethanethioyl)sulfanido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)mercury(II)
Acta Crystallographica Section E, 2021, 77
2244057 CIF
HKL
Paper
C14 H8 Br2 F N3 O2P b c n14.87; 15.2915; 13.103
90; 90; 90
2979.42Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Suleymanova, Gulnar T.; Khrustalev, Victor N.; Bhattarai, Ajaya
Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene
Acta Crystallographica Section E, 2022, 78
2244109 CIF
HKL
Paper
C22 H19 N O2P b c n20.8269; 9.09843; 9.0158
90; 90; 90
1708.42Naghiyev, Farid N.; Khrustalev, Victor N.; Safronenko, Marina G.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.
Crystal structure and Hirshfeld surface analysis of 2,2'-(phenylazanediyl)bis(1-phenylethan-1-one)
Acta Crystallographica Section E, 2022, 78
2244119 CIF
HKL
Paper
C26 H28 Mn N6 S2P b c n17.47811; 8.9357; 17.36177
90; 90; 90
2711.55Ceglarska, Magdalena; Krebs, Christoph; Näther, Christian
Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II) and tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
Acta Crystallographica Section E, 2022, 78, 755-760
2244120 CIF
HKL
C26 H28 Fe N6 S2P b c n17.3733; 8.94119; 17.24862
90; 90; 90
2679.37Ceglarska, Magdalena; Krebs, Christoph; Näther, Christian
Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II) and tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
Acta Crystallographica Section E, 2022, 78, 755-760
2300186 CIF
HKL
Paper
C26 H16 Fe N6 S2P b c n13.1928; 9.9503; 17.1498
90; 90; 90
2251.29Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude
On the precision and accuracy of structural analysis of light-induced metastable states
Journal of Applied Crystallography, 2007, 40, 1076-1088
2300187 CIF
HKL
C26 H16 Fe N6 S2P b c n13.185; 9.948; 17.135
90; 90; 90
2247.5Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude
On the precision and accuracy of structural analysis of light-induced metastable states
Journal of Applied Crystallography, 2007, 40, 1076-1088
2300188 CIF
HKL
C26 H16 Fe N6 S2P b c n12.762; 10.024; 17.09
90; 90; 90
2186.3Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude
On the precision and accuracy of structural analysis of light-induced metastable states
Journal of Applied Crystallography, 2007, 40, 1076-1088
2300754 CIFC8 H10 Ni O7P b c n20.31; 22.85; 6.226
90; 90; 90
2889Biehler, Erik; Pagola, Silvina; Stam, Daniel; Merkelbach, Johannes; Jandl, Christian; Abdel-Fattah, Tarek M
A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.
Journal of applied crystallography, 2025, 58, 398-411
2310464 CIFFe2 O6 WP b c n4.576; 16.766; 4.967
90; 90; 90
381.074Pinto, H.; Shaked, H.; Melamud, M.
Magnetic structure of Fe2 W O6, a neutron diffraction study
Acta Crystallographica A (24,1968-38,1982), 1977, 33, 663-667
2310486 CIFO2 TiP b c n4.515; 5.497; 4.939
90; 90; 90
122.581Simons, P.Y.; Dachille, F.
The structure of Ti O2 II, a high-pressure phase of Ti O2
Acta Crystallographica (1,1948-23,1967), 1967, 23, 334-336
2310562 CIFP4 S6.78P b c n8.14; 11.43; 11.39
90; 90; 90
1059.73Dixon, D.T.; Einstein, F.W.B.; Penfold, B.R.
The molecular and crystal structure of sulfur-deficient tetraphosphorus heptasulfide (P4 S7 - beta)
Acta Crystallographica (1,1948-23,1967), 1965, 18, 221-225
2310966 CIFMg O3 SiP b c n9.25; 8.74; 5.32
90; 90; 90
430.095Smith, J.V.
The crystal structure of proto-enstatite, Mg Si O3
Acta Crystallographica (1,1948-23,1967), 1959, 12, 515-519
2311347 CIF
Paper
C28 H30 Cd I2 N6 O6P b c n8.0245; 13.2482; 30.454
90; 90; 90
3237.6Afkhami, Farhad Akbari; Krautscheid, Harald; Atioğlu, Zeliha; Akkurt, Mehmet
Crystal structure of bis-{<i>N</i>'-[(<i>E</i>)-4-hy-droxy-benzyl-idene]pyridine-4-carbohydrazide-κ<i>N</i><sup>1</sup>}di-iodidocadmium methanol disolvate.
Acta crystallographica. Section E, Crystallographic communications, 2017, 73, 28-30
2311405 CIF
Paper
C32 H36 N4 O7 ZnP b c n23.4004; 15.1685; 9.2353
90; 90; 90
3278.06Hökelek, Tuncer; Aşkın, Gülçin Şefiye; Özkaya, Safiye; Necefoğlu, Hacali
Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ<i>N</i><sup>1</sup>)bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i>)zinc.
Acta crystallographica. Section E, Crystallographic communications, 2017, 73, 1348-1352
2311433 CIF
Paper
C9 H6 O S2P b c n3.9464; 11.5015; 19.297
90; 90; 90
875.88Hübscher, Jörg; Augustin, André U; Seichter, Wilhelm; Weber, Edwin
Crystal structure of a new polymorph of di(thio-phen-3-yl) ketone.
Acta crystallographica. Section E, Crystallographic communications, 2017, 73, 1560-1562
2312040 CIF
HKL
Paper
C29 H18 F4 N4 O4P b c n13.131; 14.423; 26.523
90; 90; 90
5023Bosch, Eric; Moreno, Bryce S.; Bowling, Nathan P.
π-Complexation and C-H hydrogen bonding in the formation of colored cocrystals.
Acta crystallographica. Section C, Structural chemistry, 2023, 79, 149-157
2312388 CIF
HKL
Paper
C40 H40 Cl6 Fe N12 O6P b c n12.7195; 10.281; 36.735
90; 90; 90
4803.8Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym
Crystal structure of bis-{3-(3,4-di-meth-oxy-phen-yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)-methanol-chloro-form (1/2/2).
Acta crystallographica. Section E, Crystallographic communications, 2023, 79, 962-966
2312707 CIF
HKL
C40 H32.8 Cu4 Mo4 N8 O15.4P b c n11.694; 9.0285; 21.3258
90; 90; 90
2251.56Moya, Marielsys; Liendo-Polanco, Gustavo R; Atencio, Reinaldo; Silva, Pedro; Henao, Jose A.; Bruno-Colmenares, Julia
Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2024, 80, 782-792
2312712 CIF
HKL
Paper
C22 H42 N2 O10P b c n25.1134; 8.387; 11.857
90; 90; 90
2497.39Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.
Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2024, 80, 751-759
2312713 CIF
HKL
Paper
C22 H40 N2 O10P b c n24.8529; 8.3869; 11.939
90; 90; 90
2488.55Kanthapazham, Rajakumar; Osipov, Artyom A.; Zherebtsov, Dmitry A.; Efremov, Andrey N.; Nayfert, Sergey A.; Adonin, Sergey A.; Spiridonova, Dar'ya V.; Atapin, Sergey V.
Structures of hexamethyl-[1,1'-biphenyl]-4,4'-diammonium salts.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2024, 80, 751-759
2312752 CIFFe0.08 Li0.08 Mg0.84 O3 SiP b c n9.2232; 8.704; 5.3107
90; 90; 90
426.336Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando
Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2025, 81
2312753 CIFFe0.08 Li0.08 Mg0.84 O3 SiP b c n9.2255; 8.7052; 5.3106
90; 90; 90
426.493Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando
Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2025, 81
2312770 CIF
Paper
C22 H16 N6 O10P b c n14.9666; 7.0415; 21.835
90; 90; 90
2301.1Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
Computation screening for incorrectly determined cocrystal structures.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2025, 81, 208-216
3000441 CIFC12 H10 N2 O SP b c n10.815; 12.611; 16.549
90; 90; 90
2257.08Gogoi, Diptajyoti; Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Hojo, Hironobu; Kurisu, Genji; Thakuria, Ranjit
Structure Elucidation of Olanzapine Molecular Salts by Combining Mechanochemistry and Micro-Electron Diffraction
Crystal Growth & Design, 2023, 23, 5821-5826
3000477 On hold until 2024-06-19C6 Al Li3 O16P b c n17.65084; 11.22737; 7.62231
90; 90; 90
1510.53Alexander Missyul
?
To be published in Solids
4000008 CIFC2 H10 F Mn N2 O9 V3P b c n14.805; 7.485; 21.038
90; 90; 90
2331.3Law, Teresa S-C.; Williams, Ian D.
Organo-Directed Synthesis of Manganese Vanadates with Variable Stoichiometry and Dimensionality: 1-D [(Hen)~2~Mn(VO~3~)~4~], 2-D [H~2~en]~2~[Mn(VO~3~)~6~], and 3-D [H~2~en][MnF(VO~3~)~3~]
Chemistry of Materials, 2000, 12, 2070-2072

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