Crystallography Open Database

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1506812 CIFC43 H50 Cl2 N12 Ni O8P -112.795; 13.686; 15.496
107.75; 104.22; 106.73
2303.7Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack
Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins
The Journal of Physical Chemistry B, 2004, 108, 2173
1506813 CIFC54 H52 N14 Ni O8 Se3P 1 21/c 118.917; 23.658; 12.853
90; 105.1; 90
5553.6Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack
Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins
The Journal of Physical Chemistry B, 2004, 108, 2173
1506814 CIFC3 H5 Cl2 N OP n m a9.4889; 8.3221; 7.718
90; 90; 90
609.47Hinchley, Sarah L.; Robertson, Heather E.; McLachlan, Lorna J.; Morrison, Carole A.; Rankin, David W. H.; Simpson, Stephen J.; Thomas, Emrys W.
Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases: Unexpected Interactions inN-Methyldichloroacetamide
The Journal of Physical Chemistry A, 2004, 108, 185
1506815 CIFC10 H8 N4 SP 1 21/c 17.252; 22.588; 13.668
90; 103.53; 90
2176.8Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
The Journal of Physical Chemistry B, 2004, 108, 8531
1506816 CIFC12 H11 N5 SP 1 21/c 16.631; 28.084; 7.325
90; 90.12; 90
1364.1Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
The Journal of Physical Chemistry B, 2004, 108, 8531
1506817 CIFC10 H8 N4 SP 1 21 16.894; 12.355; 13.064
90; 102.27; 90
1087.3Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
The Journal of Physical Chemistry B, 2004, 108, 8531
1506818 CIFC9 H7 N4 O1.5F d d 224.447; 40.453; 3.815
90; 90; 90
3772.9Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
The Journal of Physical Chemistry B, 2004, 108, 8531
1506819 CIFC13 H9 N5P n a 2110.208; 22.983; 5.041
90; 90; 90
1182.7Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
The Journal of Physical Chemistry B, 2004, 108, 8531
1506820 CIFC19 H15 N5P 1 21/c 18.437; 11.525; 16.874
90; 101.16; 90
1609.7Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
The Journal of Physical Chemistry B, 2004, 108, 8531
1506821 CIFC36 H43 Fe2 N6 O4 S2P 1 21 111.8218; 17.0636; 18.9362
90; 98.624; 90
3776.7Bediako-Amoa, Irene; Sutherland, Todd C.; Li, Chen-Zhong; Silerova, Roberta; Kraatz, Heinz-Bernhard
Electrochemical and Surface Study of Ferrocenoyl Oligopeptides
The Journal of Physical Chemistry B, 2004, 108, 704
1506822 CIFC16 F8 N4P b c a10.411; 13.338; 21.948
90; 90; 90
3047.7Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B.
Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile
The Journal of Physical Chemistry B, 2004, 108, 3663
1506823 CIFC8 F4 N2P 21 21 215.655; 10.644; 12.35
90; 90; 90
743.37Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B.
Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile
The Journal of Physical Chemistry B, 2004, 108, 3663
1506824 CIFC33 H36 N3 O3.5 P0.5 Tb0.5P -112.049; 13.986; 18.529
96.74; 104.78; 90.23
2996.4Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui
The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes
The Journal of Physical Chemistry B, 2004, 108, 10796
1506825 CIFC61 H66 Cl3 N8 O6 TbP -112.8867; 13.9288; 19.09
69.13; 77.076; 65.411
2899.9Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui
The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes
The Journal of Physical Chemistry B, 2004, 108, 10796
1506826 CIFC48 H59 N6 O7 TbP 1 21/c 115.4491; 23.7237; 15.08
90; 118.064; 90
4877.1Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui
The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes
The Journal of Physical Chemistry B, 2004, 108, 10796
1506827 CIFC9 H10 N O3P 1 21/c 18.8436; 5.3476; 18.839
90; 99.62; 90
878.4Jian, Fang F.; Zhao, Pu S.; Yu, Qing; Wang, Qing X.; Jiao, Kui
Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes
The Journal of Physical Chemistry A, 2004, 108, 5258
1506828 CIFC33 H28 B N O2P 1 21/n 110.4104; 9.5076; 26.2207
90; 95.623; 90
2582.8Yu, Jen-Kan; Cheng, Yi-Ming; Hu, Ya-Hui; Chou, Pi-Tai; Chen, Yao-Lun; Lee, Shin-Wun; Chi, Yun
Probing Triplet State Properties of Organic Chromophores via Design and Synthesis of Os(II)-Diketonate Complexes: The Triplet State Intramolecular Charge Transfer
The Journal of Physical Chemistry B, 2004, 108, 19908
1506829 CIFC S2C m c a6.0381; 5.351; 8.359
90; 90; 90
270.1Dziubek, Kamil F.; Katrusiak, Andrzej
Compression of Intermolecular Interactions in CS2Crystal
The Journal of Physical Chemistry B, 2004, 108, 19089
1506830 CIFC S2C m c a5.8154; 5.215; 8.0463
90; 90; 90
244Dziubek, Kamil F.; Katrusiak, Andrzej
Compression of Intermolecular Interactions in CS2Crystal
The Journal of Physical Chemistry B, 2004, 108, 19089
1506831 CIFC18 H22 N5 O3P -16.978; 14.5287; 20.0342
78.023; 75.2; 78
1895Shiomi, Daisuke; Nozaki, Mikito; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
Cytosine-Substituted Nitronylnitroxide Radical: A Key Component for Bio-Inspired Molecule-Based Magnetics
The Journal of Physical Chemistry B, 2004, 108, 16606
1506832 CIFC6 H16 N12 O7 P2P -110.8932; 11.2079; 6.8424
104.969; 101.473; 83.805
789.501Brodski, Vladimir; Peschar, René; Schenk, Henk; Brinkmann, Andreas; van Eck, Ernst R. H.; Kentgens, Arno P. M.; Coussens, Betty; Braam, Ad
Structure of Melaminium Dihydrogenpyrophosphate and Its Formation from Melaminium Dihydrogenphosphate Studied with Powder Diffraction Data, Solid-State NMR, and Theoretical Calculations
The Journal of Physical Chemistry B, 2004, 108, 15069
1506833 CIFC8 H8 N2 O10P -15.4385; 6.3885; 8.6809
98.381; 107.406; 105.573
268.72Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.
Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array
The Journal of Physical Chemistry A, 2004, 108, 9406
1506834 CIFC8 H8 N2 O10P -15.4606; 6.4133; 8.7164
98.962; 107.408; 105.348
271.57Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.
Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array
The Journal of Physical Chemistry A, 2004, 108, 9406
1506835 CIFC8 H8 N2 O10P -15.4361; 6.3699; 8.6672
97.911; 107.546; 105.718
267.48Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.
Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array
The Journal of Physical Chemistry A, 2004, 108, 9406
1506836 CIFC8 H8 N2 O10P -15.495; 6.441; 8.767
99.393; 107.565; 105.174
275.44Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.
Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array
The Journal of Physical Chemistry A, 2004, 108, 9406
1506837 CIFC6 H8 N2 O6C 1 2/c 15.347; 13.0286; 11.7443
90; 99.036; 90
808Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.
Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array
The Journal of Physical Chemistry A, 2004, 108, 9406
1506838 CIFC7 H8 N2 O8P -15.283; 6.6497; 13.8423
93.064; 90.513; 103.009
473.02Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.
Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array
The Journal of Physical Chemistry A, 2004, 108, 9406
1506839 CIFC22 H24 F9 N O SP 1 21/a 118.849; 5.5418; 22.618
90; 96.956; 90
2345.2Smith, Jeremy A.; DiStasio, Robert A.; Hannah, Nicole A.; Winter, Rolf W.; Weakley, Timothy J. R.; Gard, Gary L.; Rananavare, Shankar B.
SF5-Terminated Fluorinated Schiff Base Liquid Crystals
The Journal of Physical Chemistry B, 2004, 108, 19940
1506840 CIFC12 H52 Al2 N8 O21 P4P b c a17.6569; 15.4289; 25.5819
90; 90; 90
6969.2Loiseau, Thierry; Beitone, Lionel; Millange, Franck; Taulelle, Francis; O'Hare, Dermot; Férey, Gérard
Observation and Reactivity of the Chainlike Species ([Al(PO4)2]3-)nduring the X-ray Diffraction Investigation of the Hydrothermal Synthesis of the Super-sodalite Sodium Aluminophosphate MIL-74 (Na2Al7(PO4)12·4trenH3·Na(H2O)16)
The Journal of Physical Chemistry B, 2004, 108, 20020
1506841 CIFC24 H116 Al7 Li3 N16 O64 P12I -4 3 m16.6607; 16.6607; 16.6607
90; 90; 90
4624.66Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard
Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga)
The Journal of Physical Chemistry B, 2004, 108, 20011
1506842 CIFC24 H116 Ga7 Li3 N16 O64 P12I -4 3 m16.8395; 16.8395; 16.8395
90; 90; 90
4775.16Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard
Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga)
The Journal of Physical Chemistry B, 2004, 108, 20011
1506843 CIFC24 H116 Al7 N16 Na3 O64 P12I -4 3 m16.7444; 16.7444; 16.7444
90; 90; 90
4694.71Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard
Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga)
The Journal of Physical Chemistry B, 2004, 108, 20011
1506844 CIFC30 H26 O4P 1 21/c 113.2938; 7.32; 12.7067
90; 103.61; 90
1201.8Zhang, Haiquan; Yang, Bing; Zheng, Yan; Yang, Guangdi; Ye, Ling; Ma, Yuguang; Chen, Xinfang; Cheng, Gang; Liu, Shiyong
New Biphenyl Derivative with Planar Phenyl−Phenyl Conformation in Crystal at Room Temperature Exhibits Highly Efficient UV Light-Emitting
The Journal of Physical Chemistry B, 2004, 108, 9571
1506845 CIFC22 H24 N2P 1 21/n 18.062; 14.302; 7.977
90; 103.46; 90
894.5Nishiumi, Toyohiko; Nomura, Yasuhiro; Chimoto, Yuya; Higuchi, Masayoshi; Yamamoto, Kimihisa
The Class II/III Transition Electron Transfer on an Infrared Vibrational Time Scale forN,N‘-Diphenyl-1,4-phenylenediamine Structures
The Journal of Physical Chemistry B, 2004, 108, 7992
1506846 CIFC56 H76 P2 PtP -110.0075; 10.7197; 12.8122
101.67; 109.882; 95.533
1245.28Haskins-Glusac, Ksenija; Ghiviriga, Ion; Abboud, Khalil A.; Schanze, Kirk S.
Photophysics and Photochemistry of Stilbene-Containing Platinum Acetylides
The Journal of Physical Chemistry B, 2004, 108, 4969
1506847 CIFC20 H36 N Na O8P 1 21 18.6816; 4.8578; 26.25
90; 91.46; 90
1106.7Masuda, Mitsutoshi; Shimizu, Toshimi
Lipid Nanotubes and Microtubes: Experimental Evidence for Unsymmetrical Monolayer Membrane Formation from Unsymmetrical Bolaamphiphiles
Langmuir, 2004, 20, 5969
1506848 CIFC50 H34 Cl4 N5 RhP 21 21 2117.547; 25.181; 9.817
90; 90; 90
4337.7Ikeda, Taichi; Asakawa, Masumi; Goto, Midori; Miyake, Koji; Ishida, Takao; Shimizu, Toshimi
STM Observation of Alkyl-Chain-Assisted Self-Assembled Monolayers of Pyridine-Coordinated Porphyrin Rhodium Chlorides
Langmuir, 2004, 20, 5454
1506849 CIFC9 H10 N2 O S3P -17.3568; 9.8242; 15.334
87.701; 87.867; 87.491
1105.6Hu, Jun; Liu, Yubiao; Khemtong, Chalermchai; El Khoury, Jouliana M.; McAfoos, Timothy J.; Taschner, Ian S.
Photochemical Patterning of a Self-Assembled Monolayer of 7-Diazomethylcarbonyl-2,4,9-trithiaadmantane on Gold Films via Wolff Rearrangement
Langmuir, 2004, 20, 4933
1506850 CIFC88 H108 F8 N8 O4 S16P -110.3053; 15.147; 17.1861
101.277; 106.609; 103.697
2395.7Akutagawa, Tomoyuki; Kakiuchi, Keiko; Hasegawa, Tatsuo; Nakamura, Takayoshi; Christensen, Christian A.; Becher, Jan
Langmuir−Blodgett Films of Amphiphilic Bis(tetrathiafulvalene) Macrocycles with Four Alkyl Chains
Langmuir, 2004, 20, 4187
1506851 CIFC28 H14 Cl2 F10 N2 O2 ZrP 1 21/c 113.1; 16.206; 14.737
90; 110.651; 90
2927.6Lamberti, Marina; Gliubizzi, Rocco; Mazzeo, Mina; Tedesco, Consiglia; Pellecchia, Claudio
Bis(phenoxyimine)zirconium and -titanium Catalysts Affording Prevailingly Syndiotactic Polypropylenes via Opposite Modes of Monomer Insertion†
Macromolecules, 2004, 37, 276
1506852 CIFC26 H20 N2P 1 21/n 114.121; 5.579; 12.938
90; 113.76; 90
932.9Nishiumi, Toyohiko; Chimoto, Yuya; Hagiwara, Yuki; Higuchi, Masayoshi; Yamamoto, Kimihisa
First Redox Polymer Bearing One-Step Successive Two-Electron-Transfer Process Based on Redox Potential Inversion
Macromolecules, 2004, 37, 2661
1506853 CIFC34 H26 Cl3 F3 N2 O10P -110.36; 18.181; 18.481
96.53; 88.67; 99.57
3410Nishiumi, Toyohiko; Chimoto, Yuya; Hagiwara, Yuki; Higuchi, Masayoshi; Yamamoto, Kimihisa
First Redox Polymer Bearing One-Step Successive Two-Electron-Transfer Process Based on Redox Potential Inversion
Macromolecules, 2004, 37, 2661
1506854 CIFC22 H24 N2P 1 21/a 112.947; 7.04; 9.542
90; 94.4; 90
867.2Nishiumi, Toyohiko; Chimoto, Yuya; Hagiwara, Yuki; Higuchi, Masayoshi; Yamamoto, Kimihisa
First Redox Polymer Bearing One-Step Successive Two-Electron-Transfer Process Based on Redox Potential Inversion
Macromolecules, 2004, 37, 2661
1506855 CIFC10 H12 N2 O SP 21 21 214.7799; 9.3152; 24.7353
90; 90; 90
1101.36Vriezema, Dennis M.; Kros, Alexander; de Gelder, René; Cornelissen, Jeroen J. L. M.; Rowan, Alan E.; Nolte, Roeland J. M.
Electroformed Giant Vesicles from Thiophene-Containing Rod−Coil Diblock Copolymers
Macromolecules, 2004, 37, 4736
1506856 CIFC68 H48 I2 O2P 1 21/n 115.6063; 8.9275; 19.2262
90; 98.979; 90
2645.9Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Macromolecules, 2004, 37, 8212
1506857 CIFC86 H62 O2P -114.2586; 15.31; 17.941
75.054; 78.969; 64.198
3392.6Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Macromolecules, 2004, 37, 8212
1506858 CIFC18 H20 I2 O2P b c a8.0944; 13.7017; 16.9431
90; 90; 90
1879.11Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Macromolecules, 2004, 37, 8212
1506859 CIFC75.69 H63.38 Cl3.38 I2 O2P -112.56; 12.9515; 23.031
84.628; 81.298; 76.837
3599.2Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Macromolecules, 2004, 37, 8212
1506860 CIFC20 H24 I2 O6P 1 21/c 115.8462; 7.6297; 9.3907
90; 105.906; 90
1091.88Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Macromolecules, 2004, 37, 8212
1506861 CIFC12 H20 Cl2 Cu N2 O2P 1 21/c 114.0146; 9.5327; 11.9678
90; 105.98; 90
1537.08Nagel, Megan; Paxton, Walter F.; Sen, Ayusman; Zakharov, Lev; Rheingold, Arnold L.
Metal-Mediated Polymerization of Acrylates: Relevance of Radical Traps?
Macromolecules, 2004, 37, 9305

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