Crystallography Open Database

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7251280 CIFC22 H27 N3 OP -15.821; 11.178; 16.211
72.8; 79.81; 75.36
968.9Thakur, Jyoti Swarup; Dash, Omkar; Bhale, Nagesh A.; Mondal, Pradip Kumar; Dikundwar, Amol Gopalrao; Polentarutti, Maurizio; Nayak, Susanta K.
Structural and computational study of reversibly photo switchable (E)-4-((4-alkoxyphenyl)diazenyl)benzonitrile based liquid crystals
CrystEngComm, 2025
7251281 CIFC23 H29 N3 OP 1 21/c 15.797; 7.406; 46.464
90; 93.23; 90
1991.7Thakur, Jyoti Swarup; Dash, Omkar; Bhale, Nagesh A.; Mondal, Pradip Kumar; Dikundwar, Amol Gopalrao; Polentarutti, Maurizio; Nayak, Susanta K.
Structural and computational study of reversibly photo switchable (E)-4-((4-alkoxyphenyl)diazenyl)benzonitrile based liquid crystals
CrystEngComm, 2025
7251282 CIFC16 H15 N3 OP -15.95; 18.537; 19.114
73.39; 87.85; 88.91
2018.7Thakur, Jyoti Swarup; Dash, Omkar; Bhale, Nagesh A.; Mondal, Pradip Kumar; Dikundwar, Amol Gopalrao; Polentarutti, Maurizio; Nayak, Susanta K.
Structural and computational study of reversibly photo switchable (E)-4-((4-alkoxyphenyl)diazenyl)benzonitrile based liquid crystals
CrystEngComm, 2025
7251283 CIFC20 H23 N3 OP 1 21/n 15.818; 7.441; 40.745
90; 92.78; 90
1761.8Thakur, Jyoti Swarup; Dash, Omkar; Bhale, Nagesh A.; Mondal, Pradip Kumar; Dikundwar, Amol Gopalrao; Polentarutti, Maurizio; Nayak, Susanta K.
Structural and computational study of reversibly photo switchable (E)-4-((4-alkoxyphenyl)diazenyl)benzonitrile based liquid crystals
CrystEngComm, 2025
7251284 CIFC19 H21 N3 OP 1 21/n 15.812; 7.468; 37.455
90; 93.01; 90
1623.5Thakur, Jyoti Swarup; Dash, Omkar; Bhale, Nagesh A.; Mondal, Pradip Kumar; Dikundwar, Amol Gopalrao; Polentarutti, Maurizio; Nayak, Susanta K.
Structural and computational study of reversibly photo switchable (E)-4-((4-alkoxyphenyl)diazenyl)benzonitrile based liquid crystals
CrystEngComm, 2025
7251285 CIFC24 H31 N3 OP 1 21/c 15.811; 7.367; 49.55
90; 93.1; 90
2118.1Thakur, Jyoti Swarup; Dash, Omkar; Bhale, Nagesh A.; Mondal, Pradip Kumar; Dikundwar, Amol Gopalrao; Polentarutti, Maurizio; Nayak, Susanta K.
Structural and computational study of reversibly photo switchable (E)-4-((4-alkoxyphenyl)diazenyl)benzonitrile based liquid crystals
CrystEngComm, 2025
7251286 CIFC31 H21 F21 O5 S TeP -112.3302; 12.3606; 13.6476
85.327; 64.419; 83.563
1863.02Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251287 CIFC72 H53 B F42 O4 TeP -119.5618; 20.8276; 21.5393
97.224; 105.154; 112.516
7569.6Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251288 CIFC62 H29 B Cl2 F42 N2 TeP -114.99; 16.789; 17.126
108.699; 107.411; 107.874
3487Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251289 CIFC64 H45 B F42 O4 S4 TeP 112.5599; 12.6907; 14.1026
76.029; 75.037; 64.109
1932.1Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251290 CIFC64 H45 B F42 O4 S4 TeP 1 21/n 114.3825; 31.2001; 17.7186
90; 108.908; 90
7521.9Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251291 CIFC61 H27 B Cl2 F42 N2 TeP -114.7696; 16.7718; 17.1031
109.129; 108.099; 107.353
3406.3Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251292 CIFC72 H45 B Cl2 F42 N3 TeP -113.4842; 16.5143; 17.9535
93.388; 94.153; 98.039
3938.5Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251293 CIFC72 H56 B Cl F42 N3 O6 Te en lv so tP -113.0176; 15.0572; 22.0361
95.134; 94.794; 100.996
4200.5Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251294 CIFC68 H33 B Cl4 F42 N4 TeP b c a17.7129; 23.8886; 36.3698
90; 90; 90
15389.4Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251295 CIFC64 H33 B F42 N4 TeP 1 21/c 138.275; 17.6108; 20.7058
90; 94.238; 90
13918.7Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor
Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
CrystEngComm, 2025
7251296 CIFC36 H53.5 N4 Ni2 O19.75P 1 21/c 19.841; 19.441; 23.234
90; 98.01; 90
4402Sun, Ao-Na; Dong, Fu-Wan; Chen, Yi; Zhang, Si-Chen; Liu, Rui-Han; Zhu, Junlun; Shao, Dong
Guest water-induced reversible regulation of proton conduction in a two-dimensional nickel(II) coordination polymer
CrystEngComm, 2025
7251297 CIFC36 H46.25 N4 Ni2 O16.12C 1 c 19.9528; 19.424; 23.595
90; 99.347; 90
4500.9Sun, Ao-Na; Dong, Fu-Wan; Chen, Yi; Zhang, Si-Chen; Liu, Rui-Han; Zhu, Junlun; Shao, Dong
Guest water-induced reversible regulation of proton conduction in a two-dimensional nickel(II) coordination polymer
CrystEngComm, 2025
7251298 CIFC36 H53.5 N4 Ni2 O19.75P 1 21/c 19.87; 19.429; 23.223
90; 98.06; 90
4409Sun, Ao-Na; Dong, Fu-Wan; Chen, Yi; Zhang, Si-Chen; Liu, Rui-Han; Zhu, Junlun; Shao, Dong
Guest water-induced reversible regulation of proton conduction in a two-dimensional nickel(II) coordination polymer
CrystEngComm, 2025
7251319 CIFC36 H30 Cl2 N2 O6P 1 21/n 115.6728; 8.5913; 23.4511
90; 92.606; 90
3154.42George, Gary C.; Owens, Drew; Osbourn, Damon M.; Hutchins, Kristin M.; Groeneman, Ryan
Heating enables solid-state motion and improves the yield of a [2 + 2] cycloaddition reaction within an organic cocrystal
CrystEngComm, 2025
7251320 CIFC36 H30 Cl2 N2 O6P 1 21/n 115.6977; 8.6067; 23.4697
90; 92.652; 90
3167.49George, Gary C.; Owens, Drew; Osbourn, Damon M.; Hutchins, Kristin M.; Groeneman, Ryan
Heating enables solid-state motion and improves the yield of a [2 + 2] cycloaddition reaction within an organic cocrystal
CrystEngComm, 2025
7251321 CIFC36 H30 Cl2 N2 O6P 1 21/n 115.7987; 8.6606; 23.5163
90; 92.823; 90
3213.74George, Gary C.; Owens, Drew; Osbourn, Damon M.; Hutchins, Kristin M.; Groeneman, Ryan
Heating enables solid-state motion and improves the yield of a [2 + 2] cycloaddition reaction within an organic cocrystal
CrystEngComm, 2025
7251322 CIFC36 H30 Cl2 N2 O6P 1 21/n 115.727; 8.6245; 23.4866
90; 92.696; 90
3182.14George, Gary C.; Owens, Drew; Osbourn, Damon M.; Hutchins, Kristin M.; Groeneman, Ryan
Heating enables solid-state motion and improves the yield of a [2 + 2] cycloaddition reaction within an organic cocrystal
CrystEngComm, 2025
7251323 CIFC36 H30 Cl2 N2 O6P 1 21/n 115.7598; 8.6427; 23.5008
90; 92.75; 90
3197.29George, Gary C.; Owens, Drew; Osbourn, Damon M.; Hutchins, Kristin M.; Groeneman, Ryan
Heating enables solid-state motion and improves the yield of a [2 + 2] cycloaddition reaction within an organic cocrystal
CrystEngComm, 2025
7251324 CIFC19 H24 N2 O5P 1 21/c 112.136; 9.124; 17.679
90; 99.308; 90
1931.8Natarajan, Architha; Karuppannan, Srinivasan
Discovery of a Novel Acetone Hemisolvate of Metacetamol via Swift Cooling Crystallization
CrystEngComm, 2025
7251325 CIFC14 H10 Cl F5P -16.5505; 7.319; 14.688
89.116; 102.483; 94.488
685.43Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251326 CIFC14 H10 Cl2 F4P -16.462; 7.4574; 15.1315
90.38; 100.429; 94.132
715.13Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251327 CIFC14 H10 Cl F5P -16.2099; 7.4687; 7.9874
109.801; 99.549; 95.567
339Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251328 CIFC10 H5 F5 IP -16.0419; 8.9855; 9.989
74.629; 89.584; 89.675
522.88Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251329 CIFC14 H10 Br2 F4C 1 2/m 18.4576; 8.3594; 9.8748
90; 92.357; 90
697.56Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251330 CIFC12 H6 F4 I2C 1 2/m 18.6866; 7.1907; 10.5364
90; 90.058; 90
658.13Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251331 CIFC14 H10 Cl F5P -16.1383; 7.4411; 7.9224
111.378; 99.662; 95.159
327.65Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251332 CIFC14 H10 Br F5P 1 21/n 19.0813; 15.2034; 9.8653
90; 99.229; 90
1344.44Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251333 CIFC14 H10 Cl2 F4P -16.3455; 7.5012; 7.7599
109.37; 98.59; 90.299
343.95Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251334 CIFC14 H10 F4 I2C 1 2/m 18.514; 8.5541; 10.2442
90; 93.45; 90
744.73Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251335 CIFC14 H10 Cl2 F4P 1 1 21/n14.83539; 7.90142; 5.98834
90; 90; 96.4553
697.507Bear, Joseph C.; Cockcroft, Jeremy Karl; Rosu-Finsen, Alexander; Williams, Jeffrey Huw
Exploring non-covalent interactions in binary aromatic complexes
CrystEngComm, 2025
7251336 CIFC7 H9 N9 O4 SP 1 21/c 118.0728; 9.942; 7.1151
90; 93.425; 90
1276.16Stebletsova, Irina; Larin, Alexander; Vinogradov, Dmitry B.; Pivkina, Alla N.; Leonov, Nikita E.; Gazieva, Galina A.; Fershtat, Leonid L.
New thermally stable and friction-insensitive nitrogen-rich salts: a synergy of 1,2,4-triazole, furoxan and hydroxytetrazole motifs
CrystEngComm, 2025
7251337 CIFC6 H8 N12 O3C 1 c 13.83694; 17.9329; 16.51337
90; 94.2871; 90
1133.06Stebletsova, Irina; Larin, Alexander; Vinogradov, Dmitry B.; Pivkina, Alla N.; Leonov, Nikita E.; Gazieva, Galina A.; Fershtat, Leonid L.
New thermally stable and friction-insensitive nitrogen-rich salts: a synergy of 1,2,4-triazole, furoxan and hydroxytetrazole motifs
CrystEngComm, 2025
7251338 CIFC5 H5 K2 N9 O5P -16.9975; 8.944; 11.0111
66.363; 86.447; 75.934
611.9Stebletsova, Irina; Larin, Alexander; Vinogradov, Dmitry B.; Pivkina, Alla N.; Leonov, Nikita E.; Gazieva, Galina A.; Fershtat, Leonid L.
New thermally stable and friction-insensitive nitrogen-rich salts: a synergy of 1,2,4-triazole, furoxan and hydroxytetrazole motifs
CrystEngComm, 2025
7251339 CIFC5 H3 N9 O3C 1 2/c 118.3967; 7.1759; 13.5983
90; 110.355; 90
1683.05Stebletsova, Irina; Larin, Alexander; Vinogradov, Dmitry B.; Pivkina, Alla N.; Leonov, Nikita E.; Gazieva, Galina A.; Fershtat, Leonid L.
New thermally stable and friction-insensitive nitrogen-rich salts: a synergy of 1,2,4-triazole, furoxan and hydroxytetrazole motifs
CrystEngComm, 2025
7251343 CIFBe Cd F4 H8 O4C 1 2/c 19.4891; 6.3751; 10.7541
90; 105.248; 90
627.66Charkin, D. O.; Kireev, V. E.; Banaru, A. M.; Kompanchenko, A. A.; Tananaev, I. G.; Aksenov, S. M.
When sulfate, selenate, and fluoroberyllate are not isostructural analogs: the case of Cd[BeF4]·4H2O and (C2H8N2)[Cd(H2O)6][BeF4]2
CrystEngComm, 2025, 27, 6926-6933
7251344 CIFC2 H22 Be2 Cd F8 N2 O6P 1 21/n 18.2702; 7.0248; 13.162
90; 101.71; 90
748.75Charkin, D. O.; Kireev, V. E.; Banaru, A. M.; Kompanchenko, A. A.; Tananaev, I. G.; Aksenov, S. M.
When sulfate, selenate, and fluoroberyllate are not isostructural analogs: the case of Cd[BeF4]·4H2O and (C2H8N2)[Cd(H2O)6][BeF4]2
CrystEngComm, 2025, 27, 6926-6933
7251345 CIFC76 H55 Br5 N12 Ni2 O5P 1 21 111.6985; 21.9295; 14.1729
90; 106.199; 90
3491.6Maniyampara, Pramod Kumar; M, BHAGIYALAKSHMI; Kurup, Prathapachandra M. R.; Potti, Manoj Easwaran; Damodaran, Krishna K.; Maheswaran , Sithambaresan; Hussain, Firasat
Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as Potential Putative Binders against SARS Cov-2 M pro
CrystEngComm, 2025
7251346 CIFC36.29 H25.85 Br2 N8.15 Ni O2.71P -110.3827; 13.1468; 13.822
71.199; 80.71; 68.42
1658.86Maniyampara, Pramod Kumar; M, BHAGIYALAKSHMI; Kurup, Prathapachandra M. R.; Potti, Manoj Easwaran; Damodaran, Krishna K.; Maheswaran , Sithambaresan; Hussain, Firasat
Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as Potential Putative Binders against SARS Cov-2 M pro
CrystEngComm, 2025
7251347 CIFC38 H27 Br2 Cl N6 Ni O2P 1 21/n 111.7229; 21.9885; 14.3111
90; 105.77; 90
3550.1Maniyampara, Pramod Kumar; M, BHAGIYALAKSHMI; Kurup, Prathapachandra M. R.; Potti, Manoj Easwaran; Damodaran, Krishna K.; Maheswaran , Sithambaresan; Hussain, Firasat
Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as Potential Putative Binders against SARS Cov-2 M pro
CrystEngComm, 2025
7251348 CIFC38 H26 Br2 N6 Ni O2P 1 21/n 110.3969; 22.1306; 14.8113
90; 104.593; 90
3298Maniyampara, Pramod Kumar; M, BHAGIYALAKSHMI; Kurup, Prathapachandra M. R.; Potti, Manoj Easwaran; Damodaran, Krishna K.; Maheswaran , Sithambaresan; Hussain, Firasat
Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as Potential Putative Binders against SARS Cov-2 M pro
CrystEngComm, 2025
7251349 CIFC36 H25 Br2 N9 Ni O5P 1 21/n 111.6612; 22.5022; 14.1199
90; 105.387; 90
3572.3Maniyampara, Pramod Kumar; M, BHAGIYALAKSHMI; Kurup, Prathapachandra M. R.; Potti, Manoj Easwaran; Damodaran, Krishna K.; Maheswaran , Sithambaresan; Hussain, Firasat
Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as Potential Putative Binders against SARS Cov-2 M pro
CrystEngComm, 2025
7251350 CIFC38 H27 Br2 N7 Ni O5P 1 21/n 111.839; 22.1899; 14.4233
90; 107.183; 90
3620Maniyampara, Pramod Kumar; M, BHAGIYALAKSHMI; Kurup, Prathapachandra M. R.; Potti, Manoj Easwaran; Damodaran, Krishna K.; Maheswaran , Sithambaresan; Hussain, Firasat
Nickel(II) Complexes of Halogen-Containing NNO Donor Aroylhydrazones as Potential Putative Binders against SARS Cov-2 M pro
CrystEngComm, 2025
7251354 CIFCa3 Ge3 O9P -17.2858; 7.5501; 8.1252
103.497; 94.404; 90.088
433.241Zhang, Hengyuan; Wu, Jipeng; Ma, Yidong; Chen, Feifei; Zhao, Xian
Single-Crystal Ca₃Ge₃O₉ Calcium Germanate: Structure, Thermal and Optical Properties from Experiment and First-Principles
CrystEngComm, 2025
7251355 CIFC78 H105 I33 N12 O4 Sb4C 1 2 116.9204; 14.3689; 29.1546
90; 105.236; 90
6839.1Shentseva, Irina; Korobeynikov, Nikita A.; Usoltsev, Andrey N.; Sokolov, Maksim Nailyevich; Adonin, Sergey A.
New iodine-rich Group 15 iodometalates(III): self-assembly of metal halide anions and polyiodides into supramolecular architectures via I···I contacts
CrystEngComm, 2025

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