Crystallography Open Database

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2100005 CIF
HKL
Paper
C6 H11 N O2P n 21 a10.8548; 9.752; 6.1152
90; 90; 90
647.331Asiloé J. Mora; Edward E. Ávila; Gerzon E. Delgado; Andrew N. Fitch; Michella Brunelli
Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid
Acta Crystallographica Section B, 2005, 61, 96-102
2100787 CIF
Paper
C11 H12 N4 O2 SP n 21 a14.474; 21.953; 8.203
90; 90; 90
2606.5Caria, M. R.; Mohamed, R.
Positive indentification of two orthorhombic polymorphs of sulfamerazine (C~11~H~12~N~4~O~2~S), their thermal analyses and structural comparison
Acta Crystallographica Section B, 1992, 48, 492-498
2101103 CIF
Paper
Al28 Mn11P n 21 a14.837; 12.457; 12.505
90; 90; 90
2311.2Shi, N. C.; Li, X. Z.; Ma, Z. S.; Kuo, K. H.
Crystalline phases related to a decagonal quasicrystal. I. A single-crystal X-ray diffraction study of the orthorhombic Al~3~Mn phase
Acta Crystallographica Section B, 1994, 50, 22-30
2101607 CIF
Paper
C5 Ca Cl2 D15 N O4P n 21 a10.905; 10; 10.8
90; 90; 90
1177.7Ezpeleta, J. M.; Zúñiga, F. J.; Paulus, W.; Cousson, A.; Hlinka, J.; Quilichini, M.
Structures of room-temperature and ferroelectric (35 K) phases of deuterated betaine calcium chloride dihydrate
Acta Crystallographica Section B, 1996, 52, 810-816
2105588 CIF
Paper
C5 H6 O S2P n 21 a19.513; 8.083; 4.046
90; 90; 90
638.1Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.
Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents
Acta Crystallographica Section B, 1999, 55, 963-974
2105658 CIF
Paper
Br4 Cs2 HgP n 21 a10.27; 7.946; 13.935
90; 90; 90
1137.2Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.
Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases
Acta Crystallographica Section B, 1998, 54, 197-203
2106202 CIFCl3 O PP n 21 a9.185; 9.326; 5.749
90; 90; 90
492.455Olie, K.
The crystal structure of P O Cl3
Acta Crystallographica B (24,1968-38,1982), 1971, 27, 1459-1460
2106459 CIFF5 Fe K2P n 21 a20.39; 7.399; 12.84
90; 90; 90
1937.11Vlasse, M.; Matejka, G.; Tressaud, A.; Wanklyn, B.M.
The crystal structure of K2 Fe F5
Acta Crystallographica B (24,1968-38,1982), 1977, 33, 3377-3380
2107391 CIFCd1.3332 Na0.3333 O3.9996 V0.9999P n 21 a9.82; 7.04; 5.36
90; 90; 90
370.552Ben Amara, M.; Vlasse, M.; Olazcuaga, R.; le Flem, G.
The Crystal Structure of Cadmium Sodium Orthovanadate Cd4 Na (V O4)3
Acta Crystallographica B (24,1968-38,1982), 1979, 35, 50-52
2202287 CIF
HKL
Paper
Gd3 Nb O4 S3P n 21 a6.6451; 7.5873; 14.1809
90; 90; 90
714.98Kabbour, Houria; Cario, Laurent; Deudon, Catherine; Meerschaut, Alain
A gadolinium and niobium oxide sulfide, Gd~3~NbS~3~O~4~
Acta Crystallographica Section E, 2003, 59, i101-i102
2202464 CIF
Paper
C14 H12 Cl N O2P n 21 a6.409; 13.062; 14.842
90; 90; 90
1242.5Savarimuthu Francis; Packianathan Thomas Muthiah; Galmari Venkatachalam; Rengan Ramesh
2-Chloro-(3-methoxysalicylidene)aniline
Acta Crystallographica Section E, 2003, 59, o1045-o1047
2208487 CIF
HKL
Paper
C10 H10 N2 O SP n 21 a7.181; 7.75; 17.994
90; 90; 90
1001.4Hökelek, Tuncer; Seferoğlu, Zeynel; Ertan, Nermin
2-Amino-4-(4-methoxyphenyl)-1,3-thiazole
Acta Crystallographica Section E, 2006, 62, o1609-o1611
2210964 CIF
Paper
C18 H21 F2 N3P n 21 a13.28; 13.02; 9.444
90; 90; 90
1632.92Latreche, Saida; Bouchemma, Ahcene; Bouacida, Sofiane; Mousser, Henia; Mousser, Abdelhamid
3,5-Bis(2-fluorophenyl)-1-isopropyl-1,3,5-triazacyclohexane
Acta Crystallographica Section E, 2006, 62, o4960-o4962
2213444 CIF
HKL
Paper
C21 H19 N O3P n 21 a7.6026; 14.7425; 15.6862
90; 90; 90
1758.13Abdelmalek Bouraiou; Ali Belfaitah; Sofiane Bouacida; Patricia Benard-Rocherulle; Bertrand Carboni
(<i>E</i>)-3-(2-Ethoxyquinolin-3-yl)-1-(2-hydroxy-6-methylphenyl)prop-2-en-1-one
Acta Crystallographica Section E, 2007, 63, o2133-o2135
2215730 CIF
HKL
Paper
C17 H13 Cl N2 Ni O SP n 21 a28.717; 11.5393; 4.666
90; 90; 90
1546.2Das, Purak; Biswas, Achintesh Narayan
Chlorido{1-[2-(methylsulfanyl)phenyldiazenyl]naphtholato-κ^3^<i>O</i>,<i>N</i>,<i>S</i>}nickel(II)
Acta Crystallographica Section E, 2007, 63, m2740-m2740
2230219 CIF
HKL
Paper
C17 H26 OP n 21 a17.6364; 29.0183; 11.6701
90; 90; 90
5972.5Faust, Rüdiger; Nauroozi, Djawed; Bruhn, Clemens; Koch, Britta; Kuhlich, Paul; Piechotta, Christian; Nehls, Irene
(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanol: a possible metabolite of the synthetic musk fragrance AHTN
Acta Crystallographica Section E, 2011, 67, o1462-o1463
2238720 CIF
Paper
C25 H32 N4 O4P n 21 a38.8025; 9.7675; 6.09571
90; 90; 90
2310.29Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet
Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane
Acta Crystallographica Section E, 2013, 69, o1669
2300267 CIFC2 D11 N O2P n 21 a12.70615; 8.84589; 4.73876
90; 90; 90
532.623Fortes, A. D.; Wood, I. G.; Knight, K. S.
The crystal structure of perdeuterated methanol hemiammoniate (CD~3~OD·0.5ND~3~) determined from neutron powder diffraction data at 4.2 and 180K
Journal of Applied Crystallography, 2010, 43, 328-336
2300269 CIFC2 D11 N O2P n 21 a12.90413; 8.96975; 4.79198
90; 90; 90
554.656Fortes, A. D.; Wood, I. G.; Knight, K. S.
The crystal structure of perdeuterated methanol hemiammoniate (CD~3~OD·0.5ND~3~) determined from neutron powder diffraction data at 4.2 and 180K
Journal of Applied Crystallography, 2010, 43, 328-336
4002341 CIFMn3 Na4 O15 P4P n 21 a17.991; 6.648; 10.765
90; 90; 90
1287.54Sanz, F.; Parada, C.; Rojo, J.M.; Ruiz-Valero, C.
Synthesis, structural characterization, magnetic properties, and ionic conductivity of Na4 M(II)3 (P O4)2 (P2 O7) (M(II) = Mn, Co, Ni)
Chemistry of Materials (1,1989-), 2001, 13, 1334-1340
4023908 CIFC31 H26 Cl3 N S2P n 21 a8.9981; 13.919; 21.4328
90; 90; 90
2684.34Peng Gao; Xinliang Feng; Xiaoyin Yang; Volker Enkelmann; Martin Baumgarten; Klaus Müllen
Conjugated Ladder-Type Heteroacenes Bearing Pyrrole and Thiophene Ring Units: Facile Synthesis and Characterization
Journal of Organic Chemistry, 2008, 73, 9207-9213
4024815 CIFC19 H21 N OP n 21 a8.3807; 8.5672; 21.6908
90; 90; 90
1557.38Christopher W. Bond; Alexander J. Cresswell; Stephen G. Davies; Ai M. Fletcher; Wataru Kurosawa; James A. Lee; Paul M. Roberts; Angela J. Russell; Andrew D. Smith; James E. Thomson
Ammonium-Directed Oxidation of Cyclic Allylic and Homoallylic Amines
Journal of Organic Chemistry, 2009, 74, 6735-6748
4028493 CIFC13 H17 N3 OP n 21 a20.1281; 14.9938; 8.0453
90; 90; 90
2428Manman Sun; Tianshui Zhang; Weiliang Bao
FeCl3-Catalyzed Cascade Cyclization in One Pot: Synthesis of Ring-Fused Tetrahydroquinoline Derivatives from Arylamines and N-Substituted Lactams
Journal of Organic Chemistry, 2013, 78, 8155-8160
4031225 CIFCl3 H17 N6 O2 RuP n 21 a11.864; 6.878; 14.192
90; 90; 90
1158.08Bottomley, F.
Reinvestigation of the Crystal and Molecular Structures of Pentaamminenitrosylruthenium Trichloride Hydrate and trans-Tetra-amminehydroxonitrosylruthenium Dichloride
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-), 1974, 1974, 1600-1605
4035409 CIFC17 H20 N2 O4P n 21 a13.6553; 20.2125; 11.5578
90; 90; 90
3190.04Chizhova, Maria; Khoroshilova, Olesya; Dar'in, Dmitry; Krasavin, Mikhail
Unusually Reactive Cyclic Anhydride Expands the Scope of the Castagnoli-Cushman Reaction.
The Journal of organic chemistry, 2018, 83, 12722-12733
4036575 CIFC27 H26 OP n 21 a20.9274; 15.0038; 6.3388
90; 90; 90
1990.32Zhang, Yu-Fei; Tian, Wan-Fa; Cao, Xiao-Ping; Kuck, Dietmar; Chow, Hak-Fun
o-Quinones Derived from Tribenzotriquinacenes: Functionalization of Inner Bay Positions and Use for Single-Wing Extensions.
The Journal of organic chemistry, 2016, 81, 2308-2319
4078113 CIFC31 H16 O9 W3P n 21 a29.188; 10.387; 9.599
90; 90; 90
2910.2Lynch, Thomas J.; Carroll, James M.; Helvenston, Merritt C.; Tisch, Theodore L.; Rheingold, Arnold L.; Staley, Donna L.; Mahmoudkhani, Amir
Trindenyl Trimolybdenum and Tritungsten Complexes: Crystal Structure of (trindenyl)[(OC)3W‒W(CO)3]W(CO)3Bn
Organometallics, 2012, 31, 3300
4079977 CIFC18 H18 Cl F3 O2 Ru SP n 21 a8.0583; 14.1389; 16.3291
90; 90; 90
1860.46Seršen, Sara; Kljun, Jakob; Požgan, Franc; Štefane, Bogdan; Turel, Iztok
Novel Organoruthenium(II) β-Diketonates as Catalysts for Ortho Arylation via C‒H Activation
Organometallics, 2013, 32, 609
4082364 CIFC24 H29 Cl F6 Ir P S2P n 21 a13.7555; 13.7861; 14.1954
90; 90; 90
2691.9Prakash, Om; Sharma, Kamal Nayan; Joshi, Hemant; Gupta, Pancham L.; Singh, Ajai K.
(η5-Cp*)Rh(III)/Ir(III) Complexes with Bis(chalcogenoethers) (E, E′ Ligands: E = S/Se; E′ = S/Se): Synthesis, Structure, and Applications in Catalytic Oppenauer-Type Oxidation and Transfer Hydrogenation
Organometallics, 2014, 33, 983
4087316 CIFC20 H39 Cr F6 N3 P SbP n 21 a9.733; 10.254; 27.719
90; 90; 90
2766.4Aldrich, Kelly E.; Billow, Brennan S.; Holmes, Daniel; Bemowski, Ross D.; Odom, Aaron L.
Weakly Coordinating yet Ion Paired: Anion Effects on an Internal Rearrangement
Organometallics, 2017, 36, 1227
4088701 CIFC35 H45 B F4 P RhP n 21 a21.4176; 33.1623; 9.16578
90; 90; 90
6510.06Martínez de Salinas, Sara; Díez, Josefina; Falvello, Larry R.; González, Javier; Gamasa, M. Pilar; Lastra, Elena
Intramolecular C‒C Coupling Reactions of Alkynyl, Vinylidene, and Alkenylphosphane Ligands in Rhodium(III) Complexes
Organometallics, 2016, 35, 2793
4089221 CIFC41 H31 Cl3 Ir N3 O2P n 21 a15.5975; 12.4727; 17.9014
90; 90; 90
3482.6Chen, Daqing; Li, Kai; Guan, Xiangguo; Cheng, Gang; Yang, Chen; Che, Chi-Ming
Luminescent Iridium(III) Complexes Supported by a Tetradentate Trianionic Ligand Scaffold with Mixed O, N, and C Donor Atoms: Synthesis, Structures, Photophysical Properties, and Material Applications
Organometallics, 2017, 36, 1331
4101640 CIFC53 H93 Co N5 O2 P3 ZrP n 21 a22.3571; 23.4069; 21.3354
90; 90; 90
11165Greenwood, Bennett P.; Rowe, Gerard T.; Chen, Chun-Hsing; Foxman, Bruce M.; Thomas, Christine M.
Metal-metal multiple bonds in early/late heterobimetallics support unusual trigonal monopyramidal geometries at both Zr and Co.
Journal of the American Chemical Society, 2010, 132, 44-45
4103386 CIFC32 N8 O15 V3P n 21 a20.4563; 15.6609; 14.4447
90; 90; 90
4627.6Michael Maes; Frederik Vermoortele; Luc Alaerts; Sarah Couck; Christine E. A. Kirschhock; Joeri F. M. Denayer; Dirk E. De Vos
Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms
Journal of the American Chemical Society, 2010, 132, 15277-15285
4113384 CIFC8 H14 O3P n 21 a21.185; 6.826; 5.889
90; 90; 90
851.6Alajos Kálmán; László Fábián; Gyula Argay; Gábor Bernáth; Zsuzsanna Gyarmati
Dipole-Induced Polymorphs of trans-2-Hydroxycycloheptanecarboxylic Acid with Virtually the Same Unit Cell
Journal of the American Chemical Society, 2003, 125, 34-35
4130607 CIFC18 H21 N O2P n 21 a19.4469; 9.7388; 16.3359
90; 90; 90
3093.85Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
Journal of the American Chemical Society, 2016, 138, 13561-13567
4311137 CIFC10 H24 Br4 Cu N2P n 21 a12.09; 8.13; 18.685
90; 90; 90
1836.6Roger D. Willett; Calin Galeriu; Christopher P. Landee; Mark M. Turnbull; Brendan Twamley
Structure and Magnetism of a Spin Ladder System: (C5H9NH3)2CuBr4
Inorganic Chemistry, 2004, 43, 3804-3811
4321033 CIFC9 H18 Se3P n 21 a14.943; 5.638; 14.229
90; 90; 90
1198.8Raymond J. Batchelor; Frederick W. B. Einstein; Ian D. Gay; Jian-Hua Gu; Seema Mehta; B. Mario Pinto; Xue-Min Zhou
Synthesis, Characterization, and Redox Behavior of New Selenium Coronands and of Copper(I) and Copper(II) Complexes of Selenium Coronands
Inorganic Chemistry, 2000, 39, 2558-2571
4329709 CIFC9 H10 Cl N3 O2 PtP n 21 a6.9452; 10.995; 13.7541
90; 90; 90
1050.3Evangelia S. Koumousi; Marianthi Zampakou; Catherine P. Raptopoulou; Vassilis Psycharis; Christine M. Beavers; Simon J. Teat; George Psomas; Theocharis C. Stamatatos
First Palladium(II) and Platinum(II) Complexes from Employment of 2,6-Diacetylpyridine Dioxime: Synthesis, Structural and Spectroscopic Characterization, and Biological Evaluation
Inorganic Chemistry, 2012, 51, 7699-7710
4335300 CIFC47 H26 B F24 N2 O3 Re SP n 21 a16.4783; 18.237; 16.6378
90; 90; 90
4999.9Rebeca Arévalo; Julio Pérez; Lucía Riera
Intramolecular Nucleophilic Addition to the 2 Position of Coordinated 2,2'-Bipyridine by a Deprotonated Dimethyl Sulfide Ligand
Inorganic Chemistry, 2013, 52, 6785-6787
4339715 CIFC20 H25 N5 Ni O7P n 21 a13.571; 14.106; 23.625
90; 90; 90
4523Paital, Alok Ranjan; Wong, Wing Tak; Aromí, Guillem; Ray, Debashis
New [LNiII2]+ complexes incorporating 2-formyl or 2,6-diformyl-4-methyl phenol as inhibitors of the hydrolysis of the ligand L3-: Ni...Ni ferromagnetic coupling and S=2 ground states.
Inorganic chemistry, 2007, 46, 5727-5733
4340712 CIFC11 H13 N3 O S4P n 21 a7.2442; 8.6309; 23.855
90; 90; 90
1491.5Le Gal, Yann; Roisnel, Thierry; Auban-Senzier, Pascale; Guizouarn, Thierry; Lorcy, Dominique
Hydrogen-bonding interactions in a single-component molecular conductor: a hydroxyethyl-substituted radical gold dithiolene complex.
Inorganic chemistry, 2014, 53, 8755-8761
4343779 CIFF K O3 XeP n 21 a7.374; 6.811; 8.185
90; 90; 90
411.086Hodgson, D.J.; Ibers, J.A.
The crystal and molecular structure of potassium monofluoroxenate(VI), K Xe O3 F
Inorganic Chemistry, 1969, 8, 326-331
4349389 CIFB12 Cs H12 NaP n 21 a12.4432; 7.6628; 12.5705
90; 90; 90
1198.59Sadikin, Yolanda; Schouwink, Pascal; Brighi, Matteo; Łodziana, Zbigniew; Černý, Radovan
Modified Anion Packing of Na<sub>2</sub>B<sub>12</sub>H<sub>12</sub> in Close to Room Temperature Superionic Conductors.
Inorganic chemistry, 2017, 56, 5006-5016
4349392 CIFB12 Cs H12 LiP n 21 a12.405; 7.237; 12.101
90; 90; 90
1086.4Sadikin, Yolanda; Schouwink, Pascal; Brighi, Matteo; Łodziana, Zbigniew; Černý, Radovan
Modified Anion Packing of Na<sub>2</sub>B<sub>12</sub>H<sub>12</sub> in Close to Room Temperature Superionic Conductors.
Inorganic chemistry, 2017, 56, 5006-5016
4501787 CIFC8 H12 Cl N5 O3P n 21 a28.697; 15.767; 5.108
90; 90; 90
2311.2Kumar, Jitendra; Awasthi, Shubhra; Verma, Sandeep
Contrasting Crystallographic Signatures of 9-Carboxypropyl Adeninium Cation: Adenine Dimerization vs Carboxylic Group Interaction
Crystal Growth & Design, 2010, 10, 3555
4510640 CIFC16 H10 Ba2 O10P n 21 a7.0587; 12.432; 19.09
90; 90; 90
1675.2Foo, Maw Lin; Horike, Satoshi; Duan, Jingui; Chen, Wenqian; Kitagawa, Susumu
Tuning the Dimensionality of Inorganic Connectivity in Barium Coordination Polymers via Biphenyl Carboxylic Acid Ligands
Crystal Growth & Design, 2013, 13, 2965
7002885 CIFC7 H4 Eu O5 PP n 21 a20.3995; 7.06565; 5.45584
90; 90; 90
786.38Rueff, Jean-Michel; Barrier, Nicolas; Boudin, Sophie; Dorcet, Vincent; Caignaert, Vincent; Boullay, Philippe; Hix, Gary B.; Jaffrès, Paul-Alain
Remarkable thermal stability of Eu(4-phosphonobenzoate): structure investigations and luminescence properties
Dalton Transactions, 2009, 10614-10620
7030806 CIFC24 H68 N4 O76 Si36P n 21 a22.239; 14.025; 7.391
90; 90; 90
2305.3Marler, B.; Wang, Y.; Song, J.; Gies, H.
Topotactic condensation of layer silicates with ferrierite-type layers forming porous tectosilicates.
Dalton transactions (Cambridge, England : 2003), 2014, 43, 10396-10416
7030808 CIFC24 H68 N4 O76 Si36P n 21 a22.281; 14; 7.383
90; 90; 90
2303Marler, B.; Wang, Y.; Song, J.; Gies, H.
Topotactic condensation of layer silicates with ferrierite-type layers forming porous tectosilicates.
Dalton transactions (Cambridge, England : 2003), 2014, 43, 10396-10416

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