Crystallography Open Database

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1100178 CIFC25 H24 N2 O6P -17.842; 12.127; 12.973
65.76; 86.43; 81.31
1112.04Bromm, Lars O.; Laaziri, Hamid; Lhermitte, Frédéric; Harms, Klaus; Knochel, Paul
Highly Regio- and Stereoselective Thermal Migration of Organoboranes in Acyclic Molecules
Journal of the American Chemical Society, 2000, 122, 10218-10219
1100179 CIFC18 H22 OR 3 :H23.056; 23.056; 7.325
90; 90; 120
3372.15Bromm, Lars O.; Laaziri, Hamid; Lhermitte, Frédéric; Harms, Klaus; Knochel, Paul
Highly Regio- and Stereoselective Thermal Migration of Organoboranes in Acyclic Molecules
Journal of the American Chemical Society, 2000, 122, 10218-10219
1100180 CIFC17 H20 OR 3 :H22.864; 22.864; 7.229
90; 90; 120
3272.75Bromm, Lars O.; Laaziri, Hamid; Lhermitte, Frédéric; Harms, Klaus; Knochel, Paul
Highly Regio- and Stereoselective Thermal Migration of Organoboranes in Acyclic Molecules
Journal of the American Chemical Society, 2000, 122, 10218-10219
1100289 CIFC20 H19 N O3P 1 21 19.191; 16.567; 11.465
90; 101.93; 90
1708.04Tietze, Lutz F.; Brand, Siegbert; Pfeiffer, Thomas; Antel, Jochen; Harms, Klaus; Sheldrick, George M.
Intra- and intermolecular hetero-Diels-Alder reactions. 15. Asymmetric induction in Grignard and hetero-Diels-Alder reactions of chiral α,β-unsaturated carbonyl compounds
Journal of the American Chemical Society, 1987, 109, 921-923
1100296 CIFC10 H16 Li N OP 1 21/c 111.493; 9.567; 19.636
90; 93.18; 90
2155.72Boche, Gernot; Harms, Klaus; Marsch, Michael
X-ray structure determination of [1-cyano-2,.2-dimtheylcyclopropyllithium·tetrahydrofuran]~∞~: a tetrahedral anionic α-cyano carbon atom
Journal of the American Chemical Society, 1988, 110, 6925-6926
1100358 CIFC15 H37 Li N2 Si2C 1 2/c 119.69; 11.788; 19.56
90; 101.28; 90
4452.29Boche, Gernot; Fraenkel, Gideon; Cabral, Jose; Harms, Klaus; Van Eikema Hommes, Nicolaas J. R.; Lohrenz, John; Marsch, Michael; Schleyer, Paul v. R.
exo,exo-[1,3-Bis(trimethylsilyl)allyl]lithium-N,N,N',N'-tetramethylethylenediamine complex: crystal structure and dynamics in solution
Journal of the American Chemical Society, 1992, 114, 1562-1565
1100374 CIFC25 H25 Fe P5P 1 2/n 116.01; 9.727; 16.193
90; 102.11; 90
2465.61Elschenbroich, Christoph; Nowotny, Mathias; Behrendt, Andreas; Harms, Klaus; Wocadlo, Sigrid; Pebler, Juergen
Pentakis(η^1^-phosphinine)iron: Synthesis, Structure, and Mode of Formation
Journal of the American Chemical Society, 1994, 116, 6217-6219
1100430 CIFC13 H11 D O2 VP 1 21/n 16.993; 16.539; 9.554
90; 104.6; 90
1069.31Elschenbroich, Ch.; Schiemann, O.; Burghaus, O.; Harms, K.
Exchange Interaction Mediated by O‒H⋯O Hydrogen Bonds: Synthesis, Structure, and EPR Study of the Paramagnetic Organometallic Carboxylic Acid (η^7^-C~7~H~7~)V(η^5^-C~5~H~4~COOH)
Journal of the American Chemical Society, 1997, 119, 7452-7457
1100431 CIFC13 H12 O2 VP 1 21/n 16.98; 16.541; 9.544
90; 104.6; 90
1066.33Elschenbroich, Ch.; Schiemann, O.; Burghaus, O.; Harms, K.
Exchange Interaction Mediated by O‒H⋯O Hydrogen Bonds: Synthesis, Structure, and EPR Study of the Paramagnetic Organometallic Carboxylic Acid (η^7^-C~7~H~7~)V(η^5^-C~5~H~4~COOH)
Journal of the American Chemical Society, 1997, 119, 7452-7457
1100432 CIFC26 H22 O3 V2P 1 21/n 113.534; 23.276; 13.582
90; 104.34; 90
4145.26Elschenbroich, Ch.; Schiemann, O.; Burghaus, O.; Harms, K.
Exchange Interaction Mediated by O‒H⋯O Hydrogen Bonds: Synthesis, Structure, and EPR Study of the Paramagnetic Organometallic Carboxylic Acid (η^7^-C~7~H~7~)V(η^5^-C~5~H~4~COOH)
Journal of the American Chemical Society, 1997, 119, 7452-7457
1100463 CIFC8 H10 I N3P n m a8.973; 6.542; 17.092
90; 90; 90
1003.32Boche, Gernot; Andrews, Phil; Harms, Klaus; Marsch, Michael; Rangappa, Kanchugarakoppal S.; Schimeczek, Michael; Willeke, Christoph
Crystal and Electronic Structure of Stable Nitrenium Ions. A Comparison with Structurally Related Carbenes
Journal of the American Chemical Society, 1996, 118, 4925-4930
1100464 CIFC10 H12 I N3C 1 2/c 126.993; 5.599; 15.917
90; 105.44; 90
2318.78Boche, Gernot; Andrews, Phil; Harms, Klaus; Marsch, Michael; Rangappa, Kanchugarakoppal S.; Schimeczek, Michael; Willeke, Christoph
Crystal and Electronic Structure of Stable Nitrenium Ions. A Comparison with Structurally Related Carbenes
Journal of the American Chemical Society, 1996, 118, 4925-4930
1100502 CIFC23 H48 Cl6 N2 O10 Ti2P -110.363; 10.397; 12.137
92.88; 109.44; 104.47
1181.21Boche, Gernot; Möbus, Konrad; Harms, Klaus; Marsch, Michael
[((η^2^-tert-Butylperoxo)titanatrane)~2~ · 3 Dichloromethane]: X-ray Crystal Structure and Oxidation Reactions
Journal of the American Chemical Society, 1996, 118, 2770-2771
1100584 CIFC24 H30 N2 O5P -18.145; 11.17; 13.241
105.19; 106.46; 101.38
1065.85Bach, Thorsten; Bergmann, Hermann; Harms, Klaus
High Facial Diastereoselectivity in the Photocycloaddition of a Chiral Aromatic Aldehyde and an Enamide Induced by Intermolecular Hydrogen Bonding
Journal of the American Chemical Society, 1999, 121, 10650-10651
1100873 CIFC38 H42 O13 P Pt Ru5P -112.6218; 13.3776; 14.3654
92.678; 91.051; 109.958
2275.91Adams, Richard D.; Captain, Burjor; Zhu, Lei
Platinum Participation in the Hydrogenation of Phenylacetylene by Ru~5~(CO)~15~(C)[Pt(PBut~3~)]
Journal of the American Chemical Society, 2004, 126, 3042-3043
1100918 CIFC19 H29 Co N6 O4P 1 21 18.638; 13.833; 9.537
90; 99.06; 90
1125.35Yuji Ohashi; Kazunori Yanagi; Toshiharu Kurihara; Yoshio Sasada; Yoshiaki Ohgo
Crystalline state reaction of cobaloxime complexes by x-ray exposure. 1. Direct observation of cobalt-carbon bond cleavage in [(R)-1-cyanoethyl][(S)-(-)-.alpha.-methylbenzylamine] bis(dimethylglyoximato)cobalt(III)
Journal of the American Chemical Society, 1981, 103, 5805-5812
1101222 CIFC24 H118 Al6 N16 O65 P12 Zn3P -4 3 n16.7942; 16.7942; 16.7942
90; 90; 90
4736.72Lionel Beitone; Clarisse Huguenard; Axel Gansmüller; Marc Henry; Francis Taulelle; Thierry Loiseau; Gérard Férey
Order-Disorder in the Super-Sodalite Zn3Al6(PO4)12, 4tren, 17H2O (MIL-74): A Combined XRD-NMR Assessment
Journal of the American Chemical Society, 2003, 125, 9102-9110
1101223 CIFH1262 K43 Mo214 Na11 O1404 S12 V34C 1 2/m 146.324; 42.268; 41.896
90; 112.549; 90
75763Botar, Bogdan; Kögerler, Paul; Hill, Craig L.
A Nanoring‒Nanosphere Molecule, {Mo~214~V~30~}: Pushing the Boundaries of Controllable Inorganic Structural Organization at the Molecular Level
Journal of the American Chemical Society, 2006, 128, 5336-5337
1516253 CIFC6 H3 F N3 S4P 1 21/c 14.789; 12.683; 16.599
90; 71.26; 90
954.8Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.
Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
Journal of the American Chemical Society, 2014, 136, 8050
1516254 CIFC6 H3 F N3 S4P 1 21/n 117.301; 4.0582; 26.249
90; 92.074; 90
1841.8Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.
Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
Journal of the American Chemical Society, 2014, 136, 8050
1516255 CIFC12 H6 F2 N6 S8P 1 21/c 14.6011; 12.7317; 15.9122
90; 78.949; 90
914.8Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.
Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
Journal of the American Chemical Society, 2014, 136, 8050
1516256 CIFC12 H6 F2 N6 S8P 1 21/c 14.12168; 13.2722; 14.8586
90; 84.318; 90
808.83Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.
Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
Journal of the American Chemical Society, 2014, 136, 8050
1516257 CIFC6 H3 F N3 S4P 1 21/c 14.789; 12.683; 16.281
90; 74.89; 90
954.7Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.
Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
Journal of the American Chemical Society, 2014, 136, 8050
1516258 CIFC12 H6 F2 N6 S8P 1 21/c 13.86543; 13.4994; 14.4694
90; 86.261; 90
753.42Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.
Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
Journal of the American Chemical Society, 2014, 136, 8050
1520022 CIFC12 H13 Cl O2P 21 21 215.8119; 10.51; 18.411
90; 90; 90
1124.6Sai, Masahiro; Yamamoto, Hisashi
Chiral Brønsted Acid as a True Catalyst: Asymmetric Mukaiyama Aldol and Hosomi-Sakurai Allylation Reactions.
Journal of the American Chemical Society, 2015, 137, 7091-7094
2000026 CIFC84 H156 P6 S8 W6P -115.0562; 16.2762; 20.488
88.98; 74.256; 78.297
4728.23Jin, Song; Adamchuk, Jennifer; Xiang, Bosong; DiSalvo, Francis J.
The Dean-Evans Relation in ^31^P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Journal of the American Chemical Society, 2002, 124, 9229-9240
2000043 CIFC69 H98 N5 P S8 W6P 1 21/c 116.1816; 15.9178; 29.4907
90; 91.4768; 90
7593.56Jin, Song; Adamchuk, Jennifer; Xiang, Bosong; DiSalvo, Francis J.
The Dean-Evans Relation in ^31^P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Journal of the American Chemical Society, 2002, 124, 9229-9240
2000044 CIFC42 H86 N2 P4 S8 W6P 1 21/n 115.8389; 19.4806; 20.0882
90; 95.542; 90
6169.27Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo
The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Journal of the American Chemical Society, 2002, 124, 9229-9240
2000045 CIFC40 H83 N2 P5 S8 W6P -112.024; 21.356; 25.107
112.39; 92.58; 90.68
5952.08Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo
The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Journal of the American Chemical Society, 2002, 124, 9229-9240
2000099 CIFC94.5 H96.5 B2 N6.5 Ni2 O7 S2P -118.128; 20.224; 26.221
101.3; 104.07; 102.37
8790.67Catherine Belle; Catherine Bougault; Marie-Thérèse Averbuch; André Durif; Jean-Louis Pierre; Jean-Marc Latour; Laurent Le Pape
Paramagnetic NMR Investigations of High-Spin Nickel(II) Complexes. Controlled Synthesis, Structural, Electronic, and Magnetic Properties of Dinuclear vs Mononuclear Species
Journal of the American Chemical Society, 2001, 123, 8053-8066
4060000 CIFC42 H52 O6P 21 21 218.574; 15.235; 28.536
90; 90; 90
3727.6Weihe Zhang; Shengjun Luo; Fang Fang; Qingshou Chen; Hanwei Hu; Xueshun Jia; Hongbin Zhai
Total Synthesis of Absinthin
Journal of the American Chemical Society, 2005, 127, 18-19
4060001 CIFC34 H44 O8P 21 21 219.9596; 11.4051; 28.487
90; 90; 90
3235.8Weihe Zhang; Shengjun Luo; Fang Fang; Qingshou Chen; Hanwei Hu; Xueshun Jia; Hongbin Zhai
Total Synthesis of Absinthin
Journal of the American Chemical Society, 2005, 127, 18-19
4060002 CIFC28 H18 F4 N6 Pt2P -19.081; 12.134; 13.362
73.149; 71.641; 68.191
1272.2Biwu Ma; Jian Li; Peter I. Djurovich; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson
Synthetic Control of Pt...Pt Separation and Photophysics of Binuclear Platinum Complexes
Journal of the American Chemical Society, 2005, 127, 28-29
4060003 CIFC32 H26 F4 N6 Pt2P -110.157; 10.574; 15.057
103.412; 100.633; 101.514
1495.6Biwu Ma; Jian Li; Peter I. Djurovich; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson
Synthetic Control of Pt...Pt Separation and Photophysics of Binuclear Platinum Complexes
Journal of the American Chemical Society, 2005, 127, 28-29
4060004 CIFC38 H38 F4 N6 Pt2P 1 21/n 110.0382; 20.024; 17.864
90; 97.633; 90
3558.9Biwu Ma; Jian Li; Peter I. Djurovich; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson
Synthetic Control of Pt...Pt Separation and Photophysics of Binuclear Platinum Complexes
Journal of the American Chemical Society, 2005, 127, 28-29
4060005 CIFC44 H50 F4 N6 Pt2P 1 21/n 118.549; 10.512; 21.43
90; 101.912; 90
4088.7Biwu Ma; Jian Li; Peter I. Djurovich; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson
Synthetic Control of Pt...Pt Separation and Photophysics of Binuclear Platinum Complexes
Journal of the American Chemical Society, 2005, 127, 28-29
4060006 CIFC21 H22 B F2 N5 PtP -18.5663; 9.4344; 12.8913
90.838; 95.492; 97.262
1028.37Biwu Ma; Jian Li; Peter I. Djurovich; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson
Synthetic Control of Pt...Pt Separation and Photophysics of Binuclear Platinum Complexes
Journal of the American Chemical Society, 2005, 127, 28-29
4060007 CIFC17 H21 F6 N3 SP c c n17.8302; 23.4425; 9.1356
90; 90; 90
3818.5Tomotaka Okino; Yasutaka Hoashi; Tomihiro Furukawa; Xuenong Xu; Yoshiji Takemoto
Enantio- and Diastereoselective Michael Reaction of 1,3-Dicarbonyl Compounds to Nitroolefins Catalyzed by a Bifunctional Thiourea
Journal of the American Chemical Society, 2005, 127, 119-125
4060008 CIFC16 H19 N O5P 1 21 18.34; 11.15; 8.538
90; 106.8; 90
760Tomotaka Okino; Yasutaka Hoashi; Tomihiro Furukawa; Xuenong Xu; Yoshiji Takemoto
Enantio- and Diastereoselective Michael Reaction of 1,3-Dicarbonyl Compounds to Nitroolefins Catalyzed by a Bifunctional Thiourea
Journal of the American Chemical Society, 2005, 127, 119-125
4060009 CIFC20 H19 N O5P 1 21 111.367; 11.559; 26.73
90; 90.02; 90
3511Tomotaka Okino; Yasutaka Hoashi; Tomihiro Furukawa; Xuenong Xu; Yoshiji Takemoto
Enantio- and Diastereoselective Michael Reaction of 1,3-Dicarbonyl Compounds to Nitroolefins Catalyzed by a Bifunctional Thiourea
Journal of the American Chemical Society, 2005, 127, 119-125
4060010 CIFC21 H19 Br Cl3 N O5P 21 21 218.509; 11.225; 23.33
90; 90; 90
2228Tomotaka Okino; Yasutaka Hoashi; Tomihiro Furukawa; Xuenong Xu; Yoshiji Takemoto
Enantio- and Diastereoselective Michael Reaction of 1,3-Dicarbonyl Compounds to Nitroolefins Catalyzed by a Bifunctional Thiourea
Journal of the American Chemical Society, 2005, 127, 119-125
4060011 CIFC69 H67 Cl O18P -114.09; 15.066; 18.405
70.22; 87.22; 84.14
3656.88Taizoon Canteenwala; Prashant A. Padmawar; Long Y. Chiang
Intense Near-Infrared Optical Absorbing Emerald Green [60]Fullerenes
Journal of the American Chemical Society, 2005, 127, 26-27
4060012 CIFC34 H16 B2 F24 O4P -19.796; 12.566; 15.497
71.611; 86.79; 83.47
1798.1Stewart P. Lewis; Lee D. Henderson; Brett D. Chandler; Masood Parvez; Warren E. Piers; Scott Collins
Aqueous Suspension Polymerization of Isobutene Initiated by 1,2-C6F4[B(C6F5)2]2
Journal of the American Chemical Society, 2005, 127, 46-47
4060013 CIFC24 H27 N O6P 1 21 111.615; 6.6412; 14.076
90; 95.389; 90
1081Jian Huang; Richard P. Hsung
Chiral Lewis Acid-Catalyzed Highly Enantioselective [4 + 3] Cycloaddition Reactions of Nitrogen-Stabilized Oxyallyl Cations Derived from Allenamides
Journal of the American Chemical Society, 2005, 127, 50-51
4060014 CIFC34 H59 CeP 1 21/n 19.2454; 34.141; 10.872
90; 109.476; 90
3235.5Laurent Maron; Evan L. Werkema; Lionel Perrin; Odile Eisenstein; Richard A. Andersen
Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies
Journal of the American Chemical Society, 2005, 127, 279-292
4060015 CIFC40 H58 Ce F5P -110.14; 12.213; 15.632
85.86; 81.146; 78.336
1871.7Maron, Laurent; Werkema, Evan L.; Perrin, Lionel; Eisenstein, Odile; Andersen, Richard A.
Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies
Journal of the American Chemical Society, 2005, 127, 279-292
4060016 CIFC25 H55 Hf P Si6P b c n16.487; 22.667; 18.672
90; 90; 90
6978Roland Fischer; Michaela Zirngast; Michaela Flock; Judith Baumgartner; Christoph Marschner
Synthesis of a Hafnocene Disilene Complex
Journal of the American Chemical Society, 2005, 127, 70-71
4060017 CIFC10.17 H11 Cl0.25 N O P2R -3 :H21.5254; 21.5254; 14.173
90; 90; 120
5687.2Pillarsetty, Nagavarakishore; Raghuraman, Kannan; Barnes, Charles L.; Katti, Kattesh V.
Design, Synthesis, and Chemistry of Sterically Nondemanding Primary Bisphosphines^1^
Journal of the American Chemical Society, 2005, 127, 331-336
4060018 CIFC14 H15 N O5 P2 WP b c a8.6521; 17.2931; 23.187
90; 90; 90
3469.3Pillarsetty, Nagavarakishore; Raghuraman, Kannan; Barnes, Charles L.; Katti, Kattesh V.
Design, Synthesis, and Chemistry of Sterically Nondemanding Primary Bisphosphines^1^
Journal of the American Chemical Society, 2005, 127, 331-336
4060019 CIFC13 H15 Br N O4 P2 ReP 21 21 216.5297; 13.6202; 19.8064
90; 90; 90
1761.5Pillarsetty, Nagavarakishore; Raghuraman, Kannan; Barnes, Charles L.; Katti, Kattesh V.
Design, Synthesis, and Chemistry of Sterically Nondemanding Primary Bisphosphines^1^
Journal of the American Chemical Society, 2005, 127, 331-336

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