Crystallography Open Database

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4514699 CIFC30 H41 Br1.02 Fe P3P -19.4966; 9.593; 17.63
101.894; 96.481; 102.236
1515.2Schild, Dirk J.; Peters, Jonas C.
Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
ACS catalysis, 2019, 9, 4286-4295
4514700 CIFC30 H41 Fe N4 P3P 1 21/c 117.626; 10.7764; 16.1774
90; 98.63; 90
3038Schild, Dirk J.; Peters, Jonas C.
Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
ACS catalysis, 2019, 9, 4286-4295
4514701 CIFC129 H106 B2 F48 Fe2 N8 P6P 1 21/n 122.4451; 12.1053; 25.482
90; 101.904; 90
6774.7Schild, Dirk J.; Peters, Jonas C.
Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
ACS catalysis, 2019, 9, 4286-4295
4514702 CIFC42 H65 Fe K N2 O6 P3P 1 21/n 110.4864; 23.9154; 17.8619
90; 93.645; 90
4470.5Schild, Dirk J.; Peters, Jonas C.
Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
ACS catalysis, 2019, 9, 4286-4295
4514703 CIFC40 H61 Fe K N2 O4 P3P n m a25.9569; 17.0296; 12.1851
90; 90; 90
5386.2Schild, Dirk J.; Peters, Jonas C.
Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
ACS catalysis, 2019, 9, 4286-4295
4514704 CIFC84 H130 Fe2 K4 N4 O6 P6P 1 21/n 114.6713; 16.6256; 18.7129
90; 102.506; 90
4456.1Schild, Dirk J.; Peters, Jonas C.
Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
ACS catalysis, 2019, 9, 4286-4295
4514705 CIFC33 H50 Fe K N2 P3 SiP 21 21 2110.5863; 16.3326; 20.8095
90; 90; 90
3598Schild, Dirk J.; Peters, Jonas C.
Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
ACS catalysis, 2019, 9, 4286-4295
4514706 CIFC28 H26 N4 O2 PdP 1 21/n 18.3908; 20.0893; 14.6398
90; 100.46; 90
2426.75Luo, Yun-Cheng; Yang, Chao; Qiu, Sheng-Qi; Liang, Qiu-Ju; Xu, Yun-He; Loh, Teck-Peng
Palladium(II)-Catalyzed Stereospecific Alkenyl C‒H Bond Alkylation of Allylamines with Alkyl Iodides
ACS Catalysis, 2019, 9, 4271
4514707 CIFC26 H28 Cl2 Co N4 OP 21 21 219.5625; 11.3203; 24.4937
90; 90; 90
2651.5Chen, Xu; Cheng, Zhaoyang; Lu, Zhan
Cobalt-Catalyzed Asymmetric Markovnikov Hydroboration of Styrenes
ACS Catalysis, 2019, 9, 4025
4514708 CIFC63 H73 Ni2 O3 P2P -110.2617; 16.0861; 17.7316
100.697; 90.004; 105.821
2763.17Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
ACS Catalysis, 2019, 9, 3849
4514709 CIFC32 H37 Ni O2 P SP -18.6245; 9.0612; 20.838
84.848; 88.901; 62.929
1443.8Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
ACS Catalysis, 2019, 9, 3849
4514710 CIFC34 H42 B Ni O3 PP 1 21/c 122.1829; 9.2102; 15.4936
90; 94.271; 90
3156.7Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
ACS Catalysis, 2019, 9, 3849
4514711 CIFC36 H44 B Ni O PP 1 21/n 18.8285; 20.3843; 17.3286
90; 95.23; 90
3105.5Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
ACS Catalysis, 2019, 9, 3849
4514712 CIFC28 H31 Ni PP -18.8889; 15.1597; 17.8889
91.217; 96.831; 90.693
2392.67Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
ACS Catalysis, 2019, 9, 3849
4514713 CIFC28 H30 Br Ni PP n a 2116.7529; 10.1199; 14.6061
90; 90; 90
2476.28Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
ACS Catalysis, 2019, 9, 3849
4514714 CIFC21 H31 B2 N O4P 1 21/c 115.588; 10.6978; 14.1186
90; 107.935; 90
2239.97Liu, Jianguo; Chen, Jia-Yi; Jia, Mengjing; Ming, Bangrong; Jia, Jiong; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Ni‒O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes
ACS Catalysis, 2019, 9, 3849
4514715 CIFC23 H21 Br N2 O3P 329.5332; 9.5332; 19.5349
90; 90; 120
1537.51Das, Tamal Kanti; Ghosh, Avik; Balanna, Kuruva; Behera, Pradipta; Gonnade, Rajesh G.; Marelli, Udaya Kiran; Das, Abhijit Kumar; Biju, Akkattu T.
N-Heterocyclic Carbene-Catalyzed Umpolung of Imines for the Enantioselective Synthesis of Dihydroquinoxalines
ACS Catalysis, 2019, 9, 4065
4514716 CIFC14 H11 N O2 S2P 1 21/n 18.3903; 17.9634; 9.3448
90; 112.656; 90
1299.75Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514717 CIFC18 H10 Br2 N2 O2 SI 1 2/a 117.7962; 4.9199; 19.1526
90; 105.417; 90
1616.57Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514718 CIFC12 H11 N O2 SP 1 21/c 114.2892; 10.414; 7.4904
90; 103.95; 90
1081.76Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514719 CIFC18 H10 Cl2 N2 SI 1 2/c 118.9763; 13.5616; 24.1428
90; 95.348; 90
6186.1Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514720 CIFC10 H8 Cl N O2 SP 1 21/c 114.4698; 5.8318; 11.9918
90; 103.449; 90
984.18Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514721 CIFC17 H15 Cl N2 O4 SP 1 21/n 110.7209; 11.7327; 13.2944
90; 97.17; 90
1659.16Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514722 CIFC16 H13 N O2 SP 1 21/c 18.3782; 8.266; 20.0756
90; 97; 90
1379.96Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514723 CIFC18 H10 Cl2 N2 O2 SP 1 21/c 112.9582; 9.0843; 14.2001
90; 108.155; 90
1588.37Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514724 CIFC14 H13 N O2 SP 21 21 218.9497; 9.3068; 15.389
90; 90; 90
1281.8Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514725 CIFC16 H12 Cl N O2 SP 1 21/c 18.2088; 24.9454; 6.8433
90; 94.558; 90
1396.88Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514726 CIFC18 H12 N2 O2 SP -17.6361; 13.7285; 14.864
69.516; 85.244; 83.871
1449.62Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514727 CIFC17 H14 F N O4 SP -17.5118; 8.3229; 12.1237
84.045; 88.396; 77.487
735.96Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514728 CIFC22 H24 N2 O6 SP -17.8092; 9.7669; 14.5366
104.686; 101.315; 100.756
1018.49Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514729 CIFC22 H22 Cl N O2 SC 1 2/c 115.7798; 11.6418; 22.199
90; 106.677; 90
3906.54Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4514730 CIFC18 H20 I2 N4 PdP 1 21/c 18.3065; 16.337; 7.6187
90; 99.14; 90
1020.8Chernyshev, Victor M.; Astakhov, Alexander V.; Chikunov, Ilya E.; Tyurin, Roman V.; Eremin, Dmitry B.; Ranny, Gleb S.; Khrustalev, Victor N.; Ananikov, Valentine P.
Pd and Pt Catalyst Poisoning in the Study of Reaction Mechanisms: What Does the Mercury Test Mean for Catalysis?
ACS Catalysis, 2019, 9, 2984
4514731 CIFC26 H36 Br4 Hg2 N4C 1 2/c 118.486; 9.2309; 20.682
90; 106.8; 90
3378.6Chernyshev, Victor M.; Astakhov, Alexander V.; Chikunov, Ilya E.; Tyurin, Roman V.; Eremin, Dmitry B.; Ranny, Gleb S.; Khrustalev, Victor N.; Ananikov, Valentine P.
Pd and Pt Catalyst Poisoning in the Study of Reaction Mechanisms: What Does the Mercury Test Mean for Catalysis?
ACS Catalysis, 2019, 9, 2984
4514732 CIFC18 H20 Hg2 I4 N4P 1 21/n 110.648; 20.021; 12.134
90; 95.49; 90
2574.9Chernyshev, Victor M.; Astakhov, Alexander V.; Chikunov, Ilya E.; Tyurin, Roman V.; Eremin, Dmitry B.; Ranny, Gleb S.; Khrustalev, Victor N.; Ananikov, Valentine P.
Pd and Pt Catalyst Poisoning in the Study of Reaction Mechanisms: What Does the Mercury Test Mean for Catalysis?
ACS Catalysis, 2019, 9, 2984
4514733 CIFC102.56 H52 F2 O34 Zr6P 6/m m m39.446; 39.446; 16.4166
90; 90; 120
22122Liu, Jian; Li, Zhanyong; Zhang, Xuan; Otake, Ken-ichi; Zhang, Lin; Peters, Aaron W.; Young, Matthias J.; Bedford, Nicholas M.; Letourneau, Steven P.; Mandia, David J.; Elam, Jeffrey W.; Farha, Omar K.; Hupp, Joseph T.
Introducing Nonstructural Ligands to Zirconia-like Metal‒Organic Framework Nodes To Tune the Activity of Node-Supported Nickel Catalysts for Ethylene Hydrogenation
ACS Catalysis, 2019, 9, 3198
4514734 CIFC51 H53 Ni P2P 1 2/c 122.883; 9.2579; 21.1481
90; 115.533; 90
4042.6Charboneau, David J.; Brudvig, Gary W.; Hazari, Nilay; Lant, Hannah M. C.; Saydjari, Andrew K.
Development of an Improved System for the Carboxylation of Aryl Halides through Mechanistic Studies.
ACS catalysis, 2019, 9, 3228-3241
4514735 CIFC17 H14 Cl N O4P 21 21 217.7672; 8.6398; 22.845
90; 90; 90
1533.1Dai, Yuanwei; Tian, Baotong; Chen, Huan; Zhang, Qiang
Palladium-Catalyzed Stereospecific C-Glycosylation of Glycals with Vinylogous Acceptors
ACS Catalysis, 2019, 9, 2909
4514736 CIFC22 H37 N3 O4 SiP 1 21 19.1154; 9.7854; 14.6304
90; 96.443; 90
1296.76Zhan, Bei-Bei; Fan, Jun; Jin, Liang; Shi, Bing-Feng
Divergent Synthesis of Silicon-Containing Peptides via Pd-Catalyzed Post-Assembly γ-C(sp3)‒H Silylation
ACS Catalysis, 2019, 9, 3298
4514737 CIFC89 H64 Al B2 F36 N O6 P4 Rh2P -114.5138; 18.5644; 21.462
104.385; 102.683; 107.545
5062.15Adams, Gemma M.; Ryan, David E.; Beattie, Nicholas A.; McKay, Alasdair I.; Lloyd-Jones, Guy C; Weller, Andrew S.
Dehydropolymerization of H<sub>3</sub>B·NMeH<sub>2</sub> Using a [Rh(DPEphos)]<sup>+</sup> Catalyst: The Promoting Effect of NMeH<sub>2</sub>.
ACS catalysis, 2019, 9, 3657-3666
4514738 CIFC27 H36 Cl F Ni P2P 1 21/n 111.8371; 14.1571; 16.2044
90; 99.776; 90
2676.1Russell, John E. A.; Entz, Emily D.; Joyce, Ian M.; Neufeldt, Sharon R.
Nickel-Catalyzed Stille Cross Coupling of C-O Electrophiles.
ACS catalysis, 2019, 9, 3304-3310
4514739 CIFC29 H42 F N Ni O3 P2 SP 1 21/m 18.6752; 12.5702; 14.4059
90; 101.795; 90
1537.78Russell, John E. A.; Entz, Emily D.; Joyce, Ian M.; Neufeldt, Sharon R.
Nickel-Catalyzed Stille Cross Coupling of C-O Electrophiles.
ACS catalysis, 2019, 9, 3304-3310
4514740 CIFC32 H58 Co I N4 P2 ZrP n m a15.4307; 22.1735; 10.8845
90; 90; 90
3724.2Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
ACS Catalysis, 2019, 9, 3153
4514741 CIFC56 H92 Co2 I6 N4 P4 Zr2P -111.4073; 12.4796; 14.109
100.063; 97.493; 112.211
1787.87Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
ACS Catalysis, 2019, 9, 3153
4514742 CIFC45 H67 Co I N2 O P3 ZrP -19.9663; 10.4166; 23.1907
81.58; 83.529; 82.278
2349.34Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
ACS Catalysis, 2019, 9, 3153
4514743 CIFC35 H65 Co I N2 O P3 ZrC 1 2/c 138.6599; 12.0858; 18.3535
90; 103.833; 90
8326.7Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
ACS Catalysis, 2019, 9, 3153
4514744 CIFC45 H69 Co I N2 O P3 ZrP -112.2182; 13.374; 16.9003
70.756; 71.3; 74.862
2432.1Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
ACS Catalysis, 2019, 9, 3153
4514745 CIFC46 H64 Co I N2 O P2 ZrP -110.7474; 11.7734; 20.3607
77.69; 79.557; 69.802
2345.95Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
ACS Catalysis, 2019, 9, 3153
4514746 CIFC31 H38 B N3 O4P 1 21 16.5323; 24.418; 9.191
90; 104.387; 90
1420.04Liu, Zhen; Li, Xiaohan; Zeng, Tian; Engle, Keary M.
Directed, Palladium(II)-Catalyzed Enantioselective anti-Carboboration of Alkenyl Carbonyl Compounds
ACS Catalysis, 2019, 9, 3260
4514747 CIFC17 H18 N2 O3 PdP 1 21/n 18.6104; 10.5955; 17.71
90; 99.051; 90
1595.59Liu, Zhen; Li, Xiaohan; Zeng, Tian; Engle, Keary M.
Directed, Palladium(II)-Catalyzed Enantioselective anti-Carboboration of Alkenyl Carbonyl Compounds
ACS Catalysis, 2019, 9, 3260
4514748 CIFC30 H36 B N3 O3P 1 21 16.3743; 23.6017; 9.0486
90; 101.68; 90
1333.12Liu, Zhen; Li, Xiaohan; Zeng, Tian; Engle, Keary M.
Directed, Palladium(II)-Catalyzed Enantioselective anti-Carboboration of Alkenyl Carbonyl Compounds
ACS Catalysis, 2019, 9, 3260

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