Crystallography Open Database

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1545515 CIFC16 H16 I2P 1 c 18.4867; 11.5788; 16.5698
90; 92.762; 90
1626.35Janhsen, B.; Daniliuc, C. G.; Studer, A.
Intra- versus intermolecular electron transfer in radical nucleophilic aromatic substitution of dihalo(hetero)arenes ‒ a tool for estimating π-conjugation in aromatic systems
Chem. Sci., 2017, 8, 3547
1545516 CIFC16 H14 I2P 1 21/c 111.4988; 15.9491; 8.2449
90; 97.906; 90
1497.71Janhsen, B.; Daniliuc, C. G.; Studer, A.
Intra- versus intermolecular electron transfer in radical nucleophilic aromatic substitution of dihalo(hetero)arenes ‒ a tool for estimating π-conjugation in aromatic systems
Chem. Sci., 2017, 8, 3547
1545517 CIFC66 H62 N7 O7 SP -110.2417; 17.4702; 18.1698
117.24; 90.58; 92.649
2885.6Martinez-Cuezva, Alberto; Saura-Sanmartin, Adrian; Nicolas-Garcia, Tomas; Navarro, Cristian; Orenes, Raul-Angel; Alajarin, Mateo; Berna, Jose
Photoswitchable interlocked thiodiglycolamide as a cocatalyst of a chalcogeno-Baylis‒Hillman reaction
Chem. Sci., 2017, 8, 3775
1545518 CIFC52 H54 N2 O5P 21 21 2110.807; 27; 28.2406
90; 90; 90
8240.3Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu
Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide
Chem. Sci., 2017, 8, 3260
1545519 CIFC20 H18 Cu F6 N10 O8 S2P -17.3568; 10.0126; 10.8607
110.106; 95.309; 106.922
702.02Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu
Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide
Chem. Sci., 2017, 8, 3260
1545520 CIFC19 H13 Cl F3 N5 O2P 21 21 2110.7343; 12.0336; 28.9712
90; 90; 90
3742.28Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu
Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide
Chem. Sci., 2017, 8, 3260
1545527 CIFC40 H58 N2 Na O7 P3P 21 21 2113.7779; 14.7189; 21.2291
90; 90; 90
4305.2Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
Chem. Sci., 2017, 8, 3720
1545528 CIFC45 H38 B F15 N2 O P2P 1 21/n 114.0829; 20.6872; 15.9795
90; 99.559; 90
4590.8Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
Chem. Sci., 2017, 8, 3720
1545529 CIFC27 H41 B N2 O P2P n m a12.9335; 20.866; 10.2861
90; 90; 90
2775.9Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
Chem. Sci., 2017, 8, 3720
1545530 CIFC218 H276 N4 Na2 O6 P6P -114.6157; 18.3339; 23.554
85.401; 81.374; 78.671
6110.2Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
Chem. Sci., 2017, 8, 3720
1545531 CIFC38 H53 N3 O P2P n m a21.5089; 17.8123; 9.2449
90; 90; 90
3541.9Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
Chem. Sci., 2017, 8, 3720
1545532 CIFC70 H99 N5 Na2 O11 P6P 1 21/c 127.6426; 11.7291; 24.5253
90; 103.246; 90
7740.1Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
Chem. Sci., 2017, 8, 3720
1545533 CIFC56.5 H55.25 N8 O17.25P -17.472; 20.571; 24.604
69.4; 84.5; 85.66
3520.1Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan
Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers
Chem. Sci., 2017, 8, 3741
1545534 CIFC172 H112 Ca2 N32 O111 S8C 1 2/c 134.1155; 45.9981; 33.3135
90; 109.407; 90
49307Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan
Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers
Chem. Sci., 2017, 8, 3741
1545535 CIFC103 H97 N16 O38.5P 1 21/n 128.255; 51.842; 30.331
90; 110.957; 90
41490Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan
Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers
Chem. Sci., 2017, 8, 3741
1545536 CIFC205.5 H135.5 Ca6.25 N32 O82.5P b c a34.859; 29.286; 51.432
90; 90; 90
52506Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan
Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers
Chem. Sci., 2017, 8, 3741
1545543 CIFC29 H50 Cl2 N2 O12 Pd3C 1 2/c 125.3774; 8.3627; 19.7264
90; 116.32; 90
3752.41He, Chuan; Gaunt, Matthew J.
Ligand-assisted palladium-catalyzed C‒H alkenylation of aliphatic amines for the synthesis of functionalized pyrrolidines
Chem. Sci., 2017, 8, 3586
1545549 CIFC61 H48 N8 S9 U2P 21 21 2128.579; 28.912; 33.323
90; 90; 90
27534Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.
Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
Chem. Sci., 2017, 8, 3609
1545550 CIFC100 H112 N8 O2 S2 U2C 1 2/c 117.3745; 34.224; 17.013
90; 112.037; 90
9377.3Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.
Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
Chem. Sci., 2017, 8, 3609
1545551 CIFC101 H105 N8 O2 S U2P -115.9605; 16.6905; 18.0699
67.132; 86.551; 82.45
4396.61Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.
Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
Chem. Sci., 2017, 8, 3609
1545552 CIFC106 H130 B K N8 O5 U2P n m a29.6933; 29.9161; 10.8656
90; 90; 90
9652Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.
Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
Chem. Sci., 2017, 8, 3609
1545553 CIFC110 H138 B N8 Na O6 U2C 1 2/c 115.5798; 33.7862; 20.7334
90; 105.543; 90
10514.6Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.
Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
Chem. Sci., 2017, 8, 3609
1545595 CIFC39 H51 O3 PP -110.8957; 13.0496; 13.9607
101.403; 109.481; 104.921
1718.4Bura, Thomas; Beaupré, Serge; Légaré, Marc-André; Quinn, Jesse; Rochette, Etienne; Blaskovits, J. Terence; Fontaine, Frédéric-Georges; Pron, Agnieszka; Li, Yuning; Leclerc, Mario
Direct heteroarylation polymerization: guidelines for defect-free conjugated polymers
Chem. Sci., 2017, 8, 3913
1545596 CIFC39 H51 O3 PP 1 21/c 110.2109; 18.659; 35.308
90; 94.153; 90
6709.4Bura, Thomas; Beaupré, Serge; Légaré, Marc-André; Quinn, Jesse; Rochette, Etienne; Blaskovits, J. Terence; Fontaine, Frédéric-Georges; Pron, Agnieszka; Li, Yuning; Leclerc, Mario
Direct heteroarylation polymerization: guidelines for defect-free conjugated polymers
Chem. Sci., 2017, 8, 3913
1545631 CIFC36 H28 F3 Fe I2 N4 O6 SP -112.2308; 12.6838; 13.0436
83.137; 68.061; 70.096
1764.77Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545632 CIFC36 H28 F3 Fe I2 N4 O6 SP -112.4864; 12.4925; 13.6444
65.751; 82.594; 69.191
1813.6Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545633 CIFC35 H26 F3 Fe I2 N4 O6 SP -112.43; 12.336; 13.183
111.83; 99.23; 66.05
1714.8Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545634 CIFC36 H28 F3 Fe I2 N4 O6 SP -112.4632; 12.6561; 13.365
83.298; 67.3; 69.644
1823Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545635 CIFC35 H23 F3 Fe I2 N5 O5 SP -112.0127; 12.6193; 13.2123
110.546; 92.31; 111.271
1715.2Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545636 CIFC35 H26 F3 Fe I2 N4 O6 SP -111.476; 13.0698; 13.4649
71.342; 87.437; 68.674
1776.5Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545637 CIFC35 H26 F3 Fe I2 N4 O6 SP -111.5003; 13.1342; 13.5498
71.652; 87.488; 68.858
1806.23Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545638 CIFC35 H26 F3 Fe I2 N4 O6 SP -111.5289; 13.1814; 13.6233
71.947; 87.644; 68.871
1830.2Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545639 CIFC36 H28 F3 Fe I2 N4 O6 SP -112.232; 12.547; 13.279
81.89; 67.04; 68.25
1742.9Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545640 CIFC36 H26 F3 Fe I2 N4 O6 SP -110.3759; 12.8053; 13.8091
79.08; 76.267; 86.609
1749.85Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545641 CIFC36 H26 F3 Fe I2 N4 O6 SP -110.3585; 12.9759; 14.1074
78.558; 76.606; 86.265
1807.59Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Chem. Sci., 2017, 8, 3949
1545678 CIFC32 H38 Cs K2 O6P -19.8938; 13.3712; 15.521
64.492; 78.484; 71.755
1755Spisak, Sarah N.; Rogachev, Andrey Yu.; Zabula, Alexander V.; Filatov, Alexander S.; Clérac, Rodolphe; Petrukhina, Marina A.
Tuning the separation and coupling of corannulene trianion-radicals through sizable alkali metal belts
Chem. Sci., 2017, 8, 3137
1545989 CIFC61 H76 N2 O12P 1 21/n 112.9848; 19.382; 22.2953
90; 99.8421; 90
5528.5Zhu, Kelong; Baggi, Giorgio; Vukotic, V. Nicholas; Loeb, Stephen J.
Reversible mechanical protection: building a 3D “suit” around a T-shaped benzimidazole axle
Chem. Sci., 2017, 8, 3898
1545990 CIFC61 H71 N3 O10P b c a17.819; 17.457; 34.337
90; 90; 90
10681Zhu, Kelong; Baggi, Giorgio; Vukotic, V. Nicholas; Loeb, Stephen J.
Reversible mechanical protection: building a 3D “suit” around a T-shaped benzimidazole axle
Chem. Sci., 2017, 8, 3898
1546842 CIFC24 H20 N2 O6P n a 2128.9068; 7.9025; 8.9889
90; 90; 90
2053.39Preindl, Johannes; Chakrabarty, Shyamal; Waser, Jérôme
Dearomatization of electron poor six-membered N-heterocycles through [3 + 2] annulation with aminocyclopropanes
Chemical Science, 2017, 8, 7112-7118
1547319 CIFC30 H49 N5 O6P 1 21 18.3072; 7.8052; 25.7246
90; 97.491; 90
1653.7Colan E. Hughes; G. N. Manjunatha Reddy; Stefano Masiero; Steven P. Brown; P. Andrew Williams; Kenneth D. M. Harris
Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif
Chemical Science, 2017, 8, 3971-3979
1553643 CIFC27 H33 B2 F11 Fe N6F -4 3 c29.3374; 29.3374; 29.3374
90; 90; 90
25250.2Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David
Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.
Chemical science, 2017, 8, 2448-2456
1553644 CIFC26 H31.5 B2 F10 Fe N6.5P -111.4603; 14.9231; 18.6992
110.254; 106.434; 91.133
2853Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David
Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.
Chemical science, 2017, 8, 2448-2456
1553645 CIFC25 H30 B2 F10 N6 ZnP 1 c 113.6092; 14.5112; 14.1222
90; 90.875; 90
2788.61Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David
Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.
Chemical science, 2017, 8, 2448-2456
1553646 CIFC24 H27 B2 F11 Fe N6P 316.8376; 16.8376; 7.8829
90; 90; 120
1935.43Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David
Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.
Chemical science, 2017, 8, 2448-2456
1553647 CIFC27 H33 B2 F11 N6 ZnF -4 3 c29.282; 29.282; 29.282
90; 90; 90
25107.4Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David
Spin-crossover and high-spin iron(ii) complexes as chemical shift <sup>19</sup>F magnetic resonance thermometers.
Chemical science, 2017, 8, 2448-2456
1553648 CIFC8 H8 F6 N4 Ni Si Xe0.34P 4/m m m7.0187; 7.0187; 7.5098
90; 90; 90
369.95Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.
Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.
Chemical science, 2017, 8, 2373-2380
1553649 CIFC8 H8 F6 N4 Ni SiP 4/m m m7.00122; 7.00122; 7.49794
90; 90; 90
367.527Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.
Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.
Chemical science, 2017, 8, 2373-2380
1553650 CIFC8 H8 F6 N4 Ni SiP 4/m m m6.99732; 6.99732; 7.49177
90; 90; 90
366.816Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.
Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.
Chemical science, 2017, 8, 2373-2380
1553651 CIFC8 H8 F6 Fe N4 O SiP 4/m m m7.1831; 7.1831; 7.5839
90; 90; 90
391.31Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.
Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.
Chemical science, 2017, 8, 2373-2380

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