Crystallography Open Database

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1517916 CIFC9 H13 N3 OR -331.114; 31.114; 5.4546
90; 90; 120		4573Guo, Jiawei; Yu, Binxun; Wang, Ya-Nan; Duan, Dongyu; Ren, Li-Li; Gao, Ziwei; Gou, Jing
Conversion of 2-Furylcarbinols with Alkyl or Aryl Azides to Highly Functionalized 1,2,3-Triazoles via Cascade Formal [3 + 2] Cycloaddition/Ring-Opening.
Organic letters, 2014, 16, 5088-5091
1517951 CIFC252 H276 Co4 F36 N48 P6R -330.5162; 30.5162; 71.022
90; 90; 120		57278Symmers, P. R.; Burke, M. J.; August, D. P.; Thomson, P. I. T.; Nichol, G. S.; Warren, M. R.; Campbell, C. J.; Lusby, P. J.
Non-equilibrium cobalt(iii) “click” capsules
Chem. Sci., 2015, 6, 756
1518729 CIFC54 H52 Cl Ir N4 O2 P2R -330.1754; 30.1754; 27.5094
90; 90; 120		21692.9Roth, Torsten; Vasilenko, Vladislav; Benson, Callum G. M.; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.
Extending N-heterocyclic carbene ligands into the third dimension: a new type of hybrid phosphazane/NHC system
Chem. Sci., 2015, 6, 2506
1542605 CIFC20 H24 Cl4 F6 Rh2R -328.1638; 28.1638; 8.1635
90; 90; 120		5607.8Jardim, Guilherme A. M.; da Silva Júnior, Eufrânio N.; Bower, John F.
Overcoming naphthoquinone deactivation: rhodium-catalyzed C-5 selective C‒H iodination as a gateway to functionalized derivatives
Chem. Sci., 2016, 7, 3780
1542878 CIF
HKL
Paper		C39 H90 Bi3 I12 N9R -318.7962; 18.7962; 36.666
90; 90; 120		11218.5Tiritiris, Ioannis; Knobloch, Georg; Saur, Stefan; Kantlehner, Willi
Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexaethylguanidinium) dodecaiodidotribismuthate(III)
IUCrData, 2016, 1, x160391
1544157 CIFC54 H126 Au25 S18R -317.771; 17.771; 27.217
90; 90; 120		7443.8Agrachev, Mikhail; Antonello, Sabrina; Dainese, Tiziano; Gascon, Jose; Pan, Fangfang; Rissanen, Kari; Ruzzi, Marco; Venzo, Alfonso; Zoleo, Alfonso; Maran, Flavio
A Magnetic Look into the Protecting Layer of Au25Clusters
Chem. Sci., 2016
1544716 CIFFe O3 TiR -35.08854; 5.08854; 14.0924
90; 90; 120		316.011Ohgaki, K.; Ohgaki, M.; Tanaka, K.; Marumo, F.; Takei, H.
Electron-density distribution in ilmenite-type crystals, IV. Iron (II) titanium (IV) trioxide, FeTiO3
Mineralogical Journal, 1989, 14, 179-190
1544718 CIFNi O3 TiR -35.0394; 5.0394; 13.811
90; 90; 120		303.75Ohgaki, M.; Tanaka, K.; Marumo, F.; Takei, H.
Electron-density distribution in ilmenite-type crystals III. Nickel (II) titanium (IV) trioxide, NiTiO3
Mineralogical Journal, 1988, 14, 133-144
1544900 CIFBe2 O4 SiR -312.415; 12.415; 8.215
90; 90; 120		1096.6Kogure, T.; Takeuchi, Y.
Compressibility of the BeO4 tetrahedra in the crystal structure of phenacite Sample: 2.2 GPa
Mineralogical Journal, 1986, 13, 22-27
1544901 CIFBe2 O4 SiR -312.391; 12.391; 8.2
90; 90; 120		1090.3Kogure, T.; Takeuchi, Y.
Compressibility of the BeO4 tetrahedra in the crystal structure of phenacite Sample: 3.2 GPa
Mineralogical Journal, 1986, 13, 22-27
1545122 CIFAl2 O12 S3R -38.032; 8.032; 21.36
90; 90; 120		1193.38Kato, E.; Daimon, K.
Crystal structure of anhydrous aluminum sulfate
Yogyo-Kyokai-Shi, 1979, 87, 590-595
1545763 CIFC8.58 H2 Co2 O6.58R -325.8262; 25.8262; 6.8315
90; 90; 120		3946.1Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1545764 CIFC8 H2 Co2 N7.55 O6R -325.81; 25.81; 6.901
90; 90; 120		3981Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1545765 CIFC8 H2 Co2 O6R -325.892; 25.892; 6.8482
90; 90; 120		3975.9Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1545766 CIFC8 H2 Co2 O6 P5.28R -325.7348; 25.7348; 6.8385
90; 90; 120		3922.2Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1545767 CIFC8 H2 Ar2 Co2 O6R -325.86; 25.86; 6.8678
90; 90; 120		3977.5Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1545768 CIFC8 H2 Co2 O17.92R -325.7599; 25.7599; 6.8766
90; 90; 120		3951.8Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1545769 CIFC10 H10 Co2 O6R -325.866; 25.866; 6.8457
90; 90; 120		3966.5Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1545770 CIFC9.19 H2 Co2 O7.19R -325.853; 25.853; 6.8494
90; 90; 120		3964.7Gonzalez, Miguel; Mason, Jarad; Bloch, Eric D.; Teat, Simon; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy Lee; Long, Jeffrey R.
Structural characterization of framework‒gas interactions in the metal‒organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction
Chem. Sci., 2017
1546351 CIFC43 H5 F20 N4 Ni O2R -320.0377; 20.0377; 24.6135
90; 90; 120		8558.5Wu, Zhuo-Yan; Wang, Teng; Meng, Yin-Shan; Rao, Yu; Gao, Song; Zheng, Jie; Wang, Bing-Wu; Zhang, Jun-Long
Enhancing the Reactivity of Nickel(II) in Hydrogen Evolution Reactions (HER) by β-Hydrogenation of Porphyrinoid Ligands
Chem. Sci., 2017
1546852 CIFC32 H20 Cl2 Cu N8 O10R -330.6123; 30.6123; 29.4707
90; 90; 120		23917.3Wu, Xiang-Wen; Pan, Feng; Zhang, Dong; Jin, Guo-Xia; Ma, Jian-Ping
Self-assembly of new M( <scp>ii</scp> ) coordination polymers based on asymmetric 1,3,4-oxadiazole-containing ligands: effect of counterions and magnetic properties
CrystEngComm, 2017, 19, 5864-5872
1547495 CIFC56 H48 Cl2 N2 NiR -329.579; 29.579; 32.113
90; 90; 120		24332Mahmood, Qaiser; Zemg, Yanning; Yue, Erlin; Solan, Gregory; Liang, Tongling; Sun, Wen Hua
Ultra-high molecular weight elastomeric polyethylene using an electronically and sterically enhanced nickel catalyst
Polym. Chem., 2017
1547804 CIFC22 H24 N2 O8 Zn2R -336.5943; 36.5943; 6.7186
90; 90; 120		7791.8Milner, Phillip John; Martell, Jeffrey Daniel; Siegelman, Rebecca; Gygi, David; Weston, Simon; Long, Jeffrey R.
Overcoming double-step CO2 adsorption and minimizing water co-adsorption in bulky diamine-appended variants of Mg2(dobpdc)
Chem. Sci., 2017
1548413 CIFC109 H96 Ag16 F32 N16 O45R -350.0474; 50.0474; 32.7348
90; 90; 120		71007.4Rebecca Smith; Inigo J. Vitorica-Yrezabal; Adrian Hill; Lee Brammer
Arene guest selectivity and pore flexibility in a metal-organic framework with semi-fluorinated channel walls
Philosophical Transactions of the Royal Society A, 2017, 375, 1-16
1549479 CIFC50 H33 Cl2 F7 N O SbR -328.6364; 28.6364; 29.7717
90; 90; 120		21143.2Yin, Jiangliang; Zhou, Fulin; Zhu, Lei; Yang, Mufan; Lan, Yu; You, Jingsong
Annulation cascade of arylnitriles with alkynes to stable delocalized PAH carbocations via intramolecular rhodium migration
Chemical Science, 2018
1549637 CIFC30 H21.45 Cl O0.22 SiR -317.2923; 17.2923; 13.9863
90; 90; 120		3621.9Zipse, Hendrik; Marin-Luna, Marta; Poelloth, Benjamin; Zott, Fabian L.
Size-Dependent Rate Acceleration in the Silylation of Secondary Alcohols: the Bigger the Faster
Chemical Science, 2018
1549698 CIFC79.98 H59 Cl3 N10R -350.519; 50.519; 13.4259
90; 90; 120		29675Umetani, Masataka; Tanaka, Takayuki; Osuka, Atsuhiro
Conjugated double helices via self-dimerization of α,α’-Dianilinotripyrrins
Chemical Science, 2018
1550134 CIFC19 H18 F2 OR -326.8452; 26.8452; 11.2309
90; 90; 120		7009.36Condakes, Matthew; Rosen, Rachel; Harwood, Stephen; Maimone, Thomas
A Copper-Catalyzed Double Coupling Enables a 3-Step Synthesis of the Quassinoid Core Architecture
Chemical Science, 2019
1550693 CIFC17 H14 N2 O2 S2R -328.7; 28.7; 11.8086
90; 90; 120		8424Shi, Donglei; Chen, Shuqiang; Dong, Biao; Zhang, Yanhui; Sheng, Chunquan; James, Tony D.; Guo, Yuan
Evaluation of HOCl-generating anticancer agents by an ultrasensitive dual-mode fluorescent probe
Chemical Science, 2019
1550732 CIFC25 H44 K N2 O6 Rh0.33 Sn4R -324.749; 24.749; 29.868
90; 90; 120		15844Liu, Chao; Jin, Xiao; Li, Leijiao; Xu, Jun; McGrady, John E.; Sun, Zhong-Ming
Synthesis and Structure of a Family of Rhodium Polystannide Clusters [Rh@Sn10]3‒, [Rh@Sn12]3‒, [Rh2@Sn17]6‒ and the First Triply-Fused Stannide, [Rh3@Sn24]5‒
Chemical Science, 2019
1550916 CIFC40 H96 Mn4 N6 O6 Se17 Sn4R -316.4857; 16.4857; 54.2335
90; 90; 120		12764.8Dehnen, Stefanie Susanne; Peters, Bertram; Santner, Silke; Donsbach, Carsten; Smarsly, Bernd; Voepel, Pascal
Ionic liquid cations as methylation agent for extremely weak chalcogenido metalate nucleophiles
Chemical Science, 2019
2000736 CIF
Paper		Mo6 S8 Sn0.854R -36.51; 6.51; 6.51
89.47; 89.47; 89.47		275.86Le Lay, L.; Powell, D. R.; Willis, T. C.
Structure of Sn~0.854~Mo~6~S~8~
Acta Crystallographica Section C, 1992, 48, 1179-1182
2001762 CIF
Paper		C26 H54 O6 W2R -311.301; 11.301; 11.301
52.93; 52.93; 52.93		851.4Gilbert, T. M.; Rogers, R. D.
Structure of [W~2~(μ-C~2~){OC(CH~3~)~3~}~6~]: a dimetallabutadiyne
Acta Crystallographica Section C, 1993, 49, 677-680
2019202 CIF
Paper		Mo6 Na9 O24 ScR -315.0087; 15.0087; 19.1943
90; 90; 120		3744.46Savina, Aleksandra A.; Morozov, Vladimir A.; Basovich, Olga M.; Khaikina, Elena G.; Lazoryak, Bogdan I.
The double molybdate Na~9~Sc(MoO~4~)~6~ refined from powder XRD data
Acta Crystallographica Section C, 2013, 69, 1301-1303
2020978 CIF
HKL		C21 H30 N18 O3 S3R -317.6827; 17.6827; 16.4925
90; 90; 120		4466Hützler, Wilhelm Maximilian; Bolte, Michael
Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
Acta Crystallographica Section C, 2018, 74, 21-30
2100791 CIF
Paper		C12 H30 Cl3 Co N6R -39.2536; 9.2536; 16.7028
90; 90; 120		1238.63Morooka, M.; Ohba, S.; Toriumi, K.
Electron-density distribution in crystals of 1,4,7,10,13,16-hexaazacyclooctadecanecobalt(III) trichloride, <i>meso</i>-[Co(hexaen)]Cl~3~ at 106 K
Acta Crystallographica Section B, 1992, 48, 459-463
2107503 CIF
HKL		C31 H24 Ag F3 N9 O9 P3 SR -312.5705; 12.5705; 38.213
90; 90; 120		5229.3Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus
Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects
Acta Crystallographica Section B, 2016, 72, 344-356
2236499 CIF
HKL
Paper		C14 H32 N2 O6R -311.8915; 11.8915; 11.5736
90; 90; 120		1417.33Grassl, Tobias; Hamberger, Markus; Korber, Nikolaus
Acetylene‒ammonia‒18-crown-6 (1/2/1)
Acta Crystallographica Section E, 2012, 68, o2933
2238428 CIF
HKL
Paper		C13 H11 Cl O2R -323.4627; 23.4627; 11.3722
90; 90; 120		5421.6Prakasha, G.; Jasinski, Jerry P.; Brown, Jared S.; Yathirajan, H. S.; Ravishankara, D. K.
2-[(2-Chlorophenyl)(hydroxy)methyl]phenol
Acta Crystallographica Section E, 2013, 69, o1240
2239164 CIF
HKL
Paper		C10 H12 O8R -317.697; 17.697; 9.5455
90; 90; 120		2589Uchida, Akira; Hasegawa, Masatoshi; Yamaguchi, Shinya; Takezawa, Eiichiro; Ishikawa, Atsushi; Kagayama, Takashi
(1<i>S</i>*,2<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-Cyclohexane-1,2,4,5-tetracarboxylic acid
Acta Crystallographica Section E, 2014, 70, o75
2240439 CIF
HKL		C2 Ca Co0.17 Mg0.83 O6R -34.8158; 4.8158; 16.0488
90; 90; 120		322.337Perchiazzi, Natale
Crystal structure study of a cobaltoan dolomite from Kolwezi, Democratic Republic of Congo
Acta Crystallographica Section E, 2015, 71, i3
2241270 CIF
HKL
Paper		C8 H18 Co3 N6 O8R -39.3679; 9.3679; 18.3089
90; 90; 120		1391.48Müller, Thomas G.; Kraus, Florian
Crystal structure of [Co(NH~3~)~6~][Co(CO)~4~]~2~
Acta Crystallographica Section E, 2015, 71, 1418-1420
2241368 CIF
HKL
Paper		C17 H18 Cl N O5R -329.831; 29.831; 9.7983
90; 90; 120		7551.2Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoja, Kenji
Crystal structure of (<i>tert</i>-butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate
Acta Crystallographica Section E, 2015, 71, o1002
2242786 CIF
HKL
Paper		C18 H54 Er2 O36R -314.0947; 14.0947; 18.0603
90; 90; 120		3107.19Ponjan, Nutcha; Kodchasanthong, Kenika; Jiajaroen, Suwadee; Chainok, Kittipong
Crystal structure of poly[[hexaaquatris(μ-3,6-dioxocyclohexa-1,4-diene-1,4-diolato)dierbium(III)] octadecahydrate]
Acta Crystallographica Section E, 2019, 75, 64-67
4001418 CIFCu2.97 Mo18 S24R -39.405; 9.405; 10.41
90; 90; 120		797.4Levi, E.; Mitelman, A.; Aurbach, D.; Brunelli, M.
Structural Mechanism of the Phase Transitions in the Mg−Cu−Mo6S8System Probed by ex Situ Synchrotron X-ray Diffraction
Chemistry of Materials, 2007, 19, 5131
4001419 CIFCu4.23 Mo18 S24R -39.52; 9.52; 10.314
90; 90; 120		809.5Levi, E.; Mitelman, A.; Aurbach, D.; Brunelli, M.
Structural Mechanism of the Phase Transitions in the Mg−Cu−Mo6S8System Probed by ex Situ Synchrotron X-ray Diffraction
Chemistry of Materials, 2007, 19, 5131
4001420 CIFCu3.37 Mg0.25 Mo18 S24R -39.47; 9.47; 10.377
90; 90; 120		805.9Levi, E.; Mitelman, A.; Aurbach, D.; Brunelli, M.
Structural Mechanism of the Phase Transitions in the Mg−Cu−Mo6S8System Probed by ex Situ Synchrotron X-ray Diffraction
Chemistry of Materials, 2007, 19, 5131
4001421 CIFCu4.37 Mg0.22 Mo18 S24R -39.548; 9.548; 10.375
90; 90; 120		819.1Levi, E.; Mitelman, A.; Aurbach, D.; Brunelli, M.
Structural Mechanism of the Phase Transitions in the Mg−Cu−Mo6S8System Probed by ex Situ Synchrotron X-ray Diffraction
Chemistry of Materials, 2007, 19, 5131
4001422 CIFCu1.6 Mg2.09 Mo18 S24R -39.534; 9.534; 10.431
90; 90; 120		821.1Levi, E.; Mitelman, A.; Aurbach, D.; Brunelli, M.
Structural Mechanism of the Phase Transitions in the Mg−Cu−Mo6S8System Probed by ex Situ Synchrotron X-ray Diffraction
Chemistry of Materials, 2007, 19, 5131
4001423 CIFCu2.86 Mg1.31 Mo18 S24R -39.516; 9.516; 10.46
90; 90; 120		820.3Levi, E.; Mitelman, A.; Aurbach, D.; Brunelli, M.
Structural Mechanism of the Phase Transitions in the Mg−Cu−Mo6S8System Probed by ex Situ Synchrotron X-ray Diffraction
Chemistry of Materials, 2007, 19, 5131

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