Crystallography Open Database

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1514631 CIFC15 H15 F N4 O4P -18.78113; 10.06607; 10.5609
105.871; 72.7172; 71.1516
769.83Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
Chemical Science, 2013, 4, 4417
1514632 CIFC15 H14 F2 N4 O4P 1 21/c 111.39598; 9.15968; 15.8701
90; 104.025; 90
1607.2Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
Chemical Science, 2013, 4, 4417
1514633 CIFC15 H14 F2 N4 O4P 1 21/c 111.36104; 9.11522; 15.8828
90; 101.777; 90
1610.2Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
Chemical Science, 2013, 4, 4417
1514634 CIFC15 H14 F2 N4 O4P 1 21/c 111.33562; 9.12362; 15.9442
90; 104.26; 90
1598.17Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
Chemical Science, 2013, 4, 4417
1514635 CIFC15 H12 F4 N4 O4P 1 21/c 114.263; 8.13716; 16.0129
90; 121.214; 90
1589.4Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
Chemical Science, 2013, 4, 4417
1514636 CIFC36 H20 N4 S4P 1 21/c 113.2146; 8.7249; 26.334
90; 98.44; 90
3003.32Mouri, Kazuhiro; Saito, Shohei; Hisaki, Ichiro; Yamaguchi, Shigehiro
Thermal 8π electrocyclic reaction of heteroarene tetramers: new efficient access to π-extended cyclooctatetraenes
Chemical Science, 2013, 4, 4465
1514637 CIFC42 H46 B2 F12 N10 O Rh2P 1 21/c 111.042; 32.589; 14.243
90; 100.66; 90
5036.9Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Chemical Science, 2013, 4, 4470
1514638 CIFC40 H46 B2 F8 N12 Rh2P b c a14.135; 21.331; 31.17
90; 90; 90
9398Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Chemical Science, 2013, 4, 4470
1514639 CIFC42 H48 B2 F8 N10 Rh2P b c a14.338; 21.619; 31.136
90; 90; 90
9651Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Chemical Science, 2013, 4, 4470
1514640 CIFC42 H46 B2 F12 N10 O Rh2P 1 21/c 111.11; 31.777; 14.195
90; 101.13; 90
4917.2Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Chemical Science, 2013, 4, 4470
1514641 CIFC40 H46 B2 F8 N12 Rh2P b c a14.126; 21.399; 31.434
90; 90; 90
9502Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Chemical Science, 2013, 4, 4470
1514642 CIFC48 H46 B2 F8 N6 P2 Rh2P 1 21/c 122.272; 22.161; 22.409
90; 119.43; 90
9633Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Chemical Science, 2013, 4, 4470
1514643 CIFC22 H20 OP 1 21/c 116.0527; 5.5303; 20.7663
90; 115.425; 90
1665Franzoni, Ivan; Guénée, Laure; Mazet, Clément
Access to congested quaternary centers by Pd-catalyzed intermolecular γ-arylation of unactivated α,β-unsaturated aldehydes
Chemical Science, 2013, 4, 2619
1514644 CIFC20 H24 O2P b c a9.79459; 10.18235; 34.1007
90; 90; 90
3400.93Franzoni, Ivan; Guénée, Laure; Mazet, Clément
Access to congested quaternary centers by Pd-catalyzed intermolecular γ-arylation of unactivated α,β-unsaturated aldehydes
Chemical Science, 2013, 4, 2619
1514645 CIFC28 H27 Br F3 N O8 SP 1 21 111.663; 5.822; 21.566
90; 100.89; 90
1438Zhang, Wei; Liu, Na; Schienebeck, Casi M.; Zhou, Xin; Izhar, Izarin I.; Guzei, Ilia A.; Tang, Weiping
Enantioselective intermolecular bromoesterification of allylic sulfonamides
Chemical Science, 2013, 4, 2652
1514646 CIFC19 H13 F2 N4 O3 PtP 1 21/m 16.9645; 25.7559; 9.9824
90; 99.152; 90
1767.82Li, Kai; Cheng, Gang; Ma, Chensheng; Guan, Xiangguo; Kwok, Wai-Ming; Chen, Yong; Lu, Wei; Che, Chi-Ming
Light-emitting platinum(ii) complexes supported by tetradentate dianionic bis(N-heterocyclic carbene) ligands: towards robust blue electrophosphors
Chemical Science, 2013, 4, 2630
1514647 CIFC20 H14 Cl2 F2 N4 O2 PtP 1 21/c 111.5589; 8.2655; 22.3063
90; 111.907; 90
1977.3Li, Kai; Cheng, Gang; Ma, Chensheng; Guan, Xiangguo; Kwok, Wai-Ming; Chen, Yong; Lu, Wei; Che, Chi-Ming
Light-emitting platinum(ii) complexes supported by tetradentate dianionic bis(N-heterocyclic carbene) ligands: towards robust blue electrophosphors
Chemical Science, 2013, 4, 2630
1514648 CIFC20.5 H13 Cl N3P -18.1851; 8.5344; 13.5521
94.129; 99.175; 114.976
836.84Koenig, Matthias; Bottari, Giovanni; Brancato, Giuseppe; Barone, Vincenzo; Guldi, Dirk M.; Torres, Tomás
Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods
Chemical Science, 2013, 4, 2502
1514649 CIFC22 H28 O6P -15.0348; 14.3242; 15.1715
115.546; 90.919; 98.363
972.89Riener, Michelle; Nicewicz, David A.
Synthesis of cyclobutane lignans via an organic single electron oxidant-electron relay system.
Chemical science (Royal Society of Chemistry : 2010), 2013, 4, 2625
1514650 CIFC54 H95 Fe N10 O6P 1 21 121.267; 11.483; 26.049
90; 111.875; 90
5903.4Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Chemical Science, 2013, 4, 2463
1514651 CIFC29 H27 B2 Co F8 N5 OC 1 2/c 121.346; 12.362; 12.855
90; 120.033; 90
2936.7Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Chemical Science, 2013, 4, 2463
1514652 CIFC22 H15 F0 Fe N8 OP 1 21/c 110.9398; 22.107; 16.8809
90; 92.003; 90
4080.1Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Chemical Science, 2013, 4, 2463
1514653 CIFC107 H92 Co2 Fe2 N26 O5P 1 21/c 113.5995; 14.2091; 24.965
90; 103.148; 90
4697.7Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Chemical Science, 2013, 4, 2463
1514654 CIFC107 H92 Co2 Fe2 N26 O5P 1 21/c 113.6545; 14.348; 25.328
90; 102.313; 90
4848Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Chemical Science, 2013, 4, 2463
1514655 CIFC39 H17 B F15 PP 1 21/n 19.9184; 20.5507; 17.2472
90; 101.677; 90
3442.74Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
Chemical Science, 2013, 4, 2657
1514656 CIFC34 H20 B F10 PP 1 21/c 18.3314; 23.9142; 14.7962
90; 90.618; 90
2947.8Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
Chemical Science, 2013, 4, 2657
1514657 CIFC44 H26 B F15 N PP 1 21/c 113.8351; 11.5678; 30.569
90; 101.896; 90
4787.2Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
Chemical Science, 2013, 4, 2657
1514658 CIFC39 H29 B F10 N PP -110.1806; 10.4896; 17.7612
94.693; 95.33; 112.36
1732.34Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
Chemical Science, 2013, 4, 2657
1514659 CIFC46 H30 B Cl4 F15 N PP 1 21/n 117.6472; 14.6343; 18.4267
90; 103.288; 90
4631.4Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
Chemical Science, 2013, 4, 2657
1514660 CIFC39.5 H30 B Cl F10 N PC 1 2/c 139.1199; 16.3061; 23.4811
90; 97.421; 90
14853Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
Chemical Science, 2013, 4, 2657
1514661 CIFC34 H30 Br3 N O4 SP 21 21 2111.8916; 15.4391; 17.7101
90; 90; 90
3251.5Chen, Xingkuan; Fang, Xinqiang; Chi, Yonggui Robin
cis-Enals in N-heterocyclic carbene-catalyzed reactions: distinct stereoselectivity and reactivity
Chemical Science, 2013, 4, 2613
1514662 CIFC32 H37 Cl6 Ir N2 O3P 21 21 218.5561; 28.71; 29.726
90; 90; 90
7302.1Owens, Clayton P.; Varela-Álvarez, Adrián; Boyarskikh, Vyacheslav; Musaev, Djamaladdin G.; Davies, Huw M. L.; Blakey, Simon B.
Iridium(iii)-bis(oxazolinyl)phenyl catalysts for enantioselective C‒H functionalization
Chemical Science, 2013, 4, 2590
1514663 CIFC15 H10 F2 OP 1 21/c 16.6609; 9.7886; 18.8033
90; 106.893; 90
1173.09Agabekov, Vladislav; Seiche, Wolfgang; Breit, Bernhard
Rhodium-catalyzed hydroformylation of alkynes employing a self-assembling ligand system
Chemical Science, 2013, 4, 2418
1514664 CIFC15 H12 OP 1 21/c 15.8262; 21.4617; 9.2279
90; 95.017; 90
1149.44Agabekov, Vladislav; Seiche, Wolfgang; Breit, Bernhard
Rhodium-catalyzed hydroformylation of alkynes employing a self-assembling ligand system
Chemical Science, 2013, 4, 2418
1514665 CIFC55 H54 F6 N O10 PP 1 21/n 114.0847; 15.7003; 25.3994
90; 91.481; 90
5614.8Suresh, Moorthy; Mandal, Amal Kumar; Suresh, E.; Das, Amitava
First demonstration of two-step FRET in a synthetic supramolecular assembly
Chemical Science, 2013, 4, 2380
1514666 CIFC28 H18C 1 2/c 123.095; 4.8656; 18.761
90; 122.671; 90
1774.6Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
C–H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2–AgOTf–o-chloranil
Chemical Science, 2013, 4, 2369
1514667 CIFC32 H14 F12P -18.283; 12.769; 13.17
80.39; 77.65; 71.77
1285Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
C–H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2–AgOTf–o-chloranil
Chemical Science, 2013, 4, 2369
1514668 CIFC32 H25 O4P -114.463; 15.645; 17.602
107.771; 98.2863; 105.005
3554Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil
Chemical Science, 2013, 4, 2369
1514669 CIFC36 H34 O8P 1 21/c 111.38; 8.787; 15.36
90; 111.613; 90
1428Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil
Chemical Science, 2013, 4, 2369
1514670 CIFC32 H20 F6 O2P 1 21/n 117.55; 7.302; 18.848
90; 94.759; 90
2407Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil
Chemical Science, 2013, 4, 2369
1514671 CIFC32 H24 O2P -110.094; 12.055; 19.805
81.395; 80.7; 89.36
2351Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
C–H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2–AgOTf–o-chloranil
Chemical Science, 2013, 4, 2369
1514672 CIFC22 H18 O4P 1 21/n 111.675; 5.0054; 14.303
90; 98.451; 90
826.8Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
C–H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2–AgOTf–o-chloranil
Chemical Science, 2013, 4, 2369
1514673 CIFC12 H15 F3 O3P -110.4133; 12.3601; 16.6001
111.7; 102.333; 93.499
1916.15Lu, Deng-Fu; Zhu, Cheng-Liang; Xu, Hao
Copper(i)-catalyzed diastereoselective hydroxytrifluoromethylation of dienes accelerated by phosphine ligands
Chemical Science, 2013, 4, 2478
1514674 CIFC20 H20 F N O SP 1 21/n 16.7008; 14.8959; 16.9986
90; 93.806; 90
1692.96Zhang, Gen; Ma, Yunxia; Wang, Shoulei; Kong, Weidong; Wang, Rui
Chiral organic contact ion pairs in metal-free catalytic enantioselective oxidative cross-dehydrogenative coupling of tertiary amines to ketones
Chemical Science, 2013, 4, 2645
1514675 CIFC20 H13 N3 SP -18.3008; 10.0109; 10.1613
76.211; 79.041; 87.821
805.07Qin, Xurong; Liu, Hu; Qin, Dekun; Wu, Qian; You, Jingsong; Zhao, Dongbing; Guo, Qiang; Huang, Xiaolei; Lan, Jingbo
Chelation-assisted Rh(iii)-catalyzed C2-selective oxidative C–H/C–H cross-coupling of indoles/pyrroles with heteroarenes
Chemical Science, 2013, 4, 1964
1514676 CIFC22 H23 Cl N3 RhP -4 21 c22.2937; 22.2937; 8.766
90; 90; 90
4356.78Qin, Xurong; Liu, Hu; Qin, Dekun; Wu, Qian; You, Jingsong; Zhao, Dongbing; Guo, Qiang; Huang, Xiaolei; Lan, Jingbo
Chelation-assisted Rh(iii)-catalyzed C2-selective oxidative C‒H/C‒H cross-coupling of indoles/pyrroles with heteroarenes
Chemical Science, 2013, 4, 1964
1514677 CIFC40 H54 I N3 O PdP 111.3782; 12.8716; 13.5328
103.493; 91.2746; 90.1766
1926.7Larionov, Evgeny; Nakanishi, Masafumi; Katayev, Dmitry; Besnard, Céline; Kündig, E. Peter
Scope and mechanism of asymmetric C(sp3)‒H/C(Ar)‒X coupling reactions: computational and experimental study
Chemical Science, 2013, 4, 1995
1514678 CIFC18 H15 Cl3 I N OP 21 21 216.2501; 10.0275; 30.1617
90; 90; 90
1890.32Brindle, Cheyenne S.; Yeung, Charles S.; Jacobsen, Eric N.
Chiral β-Iodoamines by Urea-Catalyzed Iodocyclization of Trichloroacetimidates.
Chemical sciences journal, 2013, 4, 2100
1514679 CIFC13 H13 Cl3 I N O2C 1 2 125.646; 6.3769; 10.8278
90; 112.766; 90
1632.8Brindle, Cheyenne S.; Yeung, Charles S.; Jacobsen, Eric N.
Chiral β-Iodoamines by Urea-Catalyzed Iodocyclization of Trichloroacetimidates.
Chemical sciences journal, 2013, 4, 2100
1514680 CIFC12 H11 Cl4 F I N OP 21 21 219.9921; 17.5041; 18.6434
90; 90; 90
3260.8Brindle, Cheyenne S.; Yeung, Charles S.; Jacobsen, Eric N.
Chiral β-Iodoamines by Urea-Catalyzed Iodocyclization of Trichloroacetimidates.
Chemical sciences journal, 2013, 4, 2100

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