Crystallography Open Database

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2242091 CIF
HKL
C11 H10 Ag N5 O4P c a 2117.522; 8.9559; 8.986
90; 90; 90
1410.1Cati, Dilovan S.; Stoeckli-Evans, Helen
The silver(I) nitrate complex of the ligand <i>N</i>-(pyridin-2-ylmethyl)pyrazine-2-carboxamide: a metal‒organic framework (MOF) structure
Acta Crystallographica Section E, 2017, 73, 535-538
2242468 CIF
HKL
Paper
C15 H13 Cl O2 SP c a 2117.964; 8.0234; 9.7761
90; 90; 90
1409.1Caracelli, Ignez; Zukerman-Schpector, Julio; Traesel, Henrique J.; Olivato, Paulo R.; Jotani, Mukesh M.; Tiekink, Edward R. T.
2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis
Acta Crystallographica Section E, 2018, 74, 703-708
2242503 CIF
HKL
Paper
C6 H24 Br N2 Na O7P c a 2116.5181; 5.5262; 33.2605
90; 90; 90
3036.1Nazarenko, Alexander Y.
Crystal structures of binary compounds of meldonium 3-(1,1,1-trimethylhydrazin-1-ium-2-yl)propanoate with sodium bromide and sodium iodide
Acta Crystallographica Section E, 2018, 74, 829-834
2242630 CIF
HKL
Paper
C6 H9 N2 O3 P ZnP c a 218.0419; 13.5008; 8.1307
90; 90; 90
882.77Holmes, William; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.
Template or ligand? Different structural behaviours of aromatic amines in combination with zincophosphite networks
Acta Crystallographica Section E, 2018, 74, 1411-1416
2242722 CIF
HKL
C26 H12 O6P c a 2157.356; 7.0172; 9.3429
90; 90; 90
3760.3Hill, Tania N.; Lemmerer, Andreas
Binary charge-transfer complexes using pyromellitic acid dianhydride featuring C—H···O hydrogen bonds
Acta Crystallographica Section E, 2018, 74, 1772-1777
2242804 CIF
HKL
Paper
C19 H18 F2 N2 O3P c a 2114.2762; 15.9821; 7.3753
90; 90; 90
1682.78Mahesha, Ninganayaka; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Furuya, Tetsundo; Haraguchi, Tomoyuki; Akitsu, Takashiro; Glidewell, Christopher
Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzoyl)piperazines: similar molecular structures but different intermolecular interactions
Acta Crystallographica Section E, 2019, 75, 202-207
2242809 CIF
HKL
Paper
C11 H13 Cl Co N O3P c a 2114.7269; 6.7024; 11.7607
90; 90; 90
1160.85Jochriem, Markus; Wurst, Klaus; Kopacka, Holger; Bildstein, Benno
Crystal structures of 1'-aminocobaltocenium-1-carboxylic acid chloride monohydrate and of its azo dye 1'-[2-(1-amino-2,6-dimethylphenyl)diazen-1-yl]cobaltocenium-1-carboxylic acid hexafluoridophosphate monohydrate
Acta Crystallographica Section E, 2019, 75, 208-213
2242940 CIF
HKL
Paper
C15 H13 Br O2 SP c a 2118.0683; 8.019; 9.8513
90; 90; 90
1427.35Caracelli, Ignez; Zukerman-Schpector, Julio; Traesel, Henrique J.; Olivato, Paulo R.; Jotani, Mukesh M.; Tiekink, Edward R. T.
2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry
Acta Crystallographica Section E, 2019, 75, 816-822
2242945 CIF
HKL
Paper
C27 H24P c a 2130.031; 5.6147; 23.494
90; 90; 90
3961.4Peloquin, Andrew J.; Adas, Sonya K.; Iacono, Scott T.; Balaich, Gary J.
Crystal structures of a series of 6-aryl-1,3-diphenylfulvenes
Acta Crystallographica Section E, 2019, 75, 838-842
2243032 CIF
HKL
C19 H18 N2 O3 SP c a 2117.478; 10.4125; 9.7129
90; 90; 90
1767.6Yennawar, Hemant P.; Peterson, Samuel D.; Silverberg, Lee J.
Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thiazepan-4-ones
Acta Crystallographica Section E, 2019, 75, 1270-1273
2243088 CIF
HKL
Paper
C17 H33 N3 O5 SP c a 2117.5093; 7.8052; 30.3155
90; 90; 90
4143Wickramasinhage, Ravindra N.; McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim
The structure and Hirshfeld surface analysis of the salt 3-methacrylamido-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium 2-acrylamido-2-methylpropane-1-sulfonate
Acta Crystallographica Section E, 2019, 75, 1445-1451
2243107 CIF
HKL
Paper
C13 H17 Cl3 N2 O3P c a 2110.6117; 13.808; 10.9137
90; 90; 90
1599.1Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
Twelve 4-(4-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions
Acta Crystallographica Section E, 2019, 75, 1494-1506
2243124 CIF
HKL
Paper
C19 H19 N3P c a 219.3492; 16.3716; 10.803
90; 90; 90
1653.52Tber, Zahira; Kansiz, Sevgi; El Hafi, Mohamed; Loubidi, Mohamed; Jouha, Jabrane; Dege, Necmi; Essassi, El Mokhtar; Mague, Joel T.
Crystal structure and Hirshfeld surface analysis of <i>N</i>-(<i>tert</i>-butyl)-2-(phenylethynyl)imidazo[1,2-<i>a</i>]pyridin-3-amine
Acta Crystallographica Section E, 2019, 75, 1564-1567
2243361 CIF
HKL
Paper
C23 H22 B N O2P c a 2117.854; 11.5361; 18.5366
90; 90; 90
3817.9Gubler, Joël; Chen, Peter
Structure of a push–pull olefin prepared by ynamine hydroboration with a borandiol ester
Acta Crystallographica Section E, 2020, 76, 710-714
2243500 CIF
HKL
Paper
C15 H12 F3 N OP c a 216.2592; 7.2229; 28.551
90; 90; 90
1290.8Faizi, Md. Serajul Haque; Cinar, Emine Berrin; Dogan, Onur Erman; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf
Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol
Acta Crystallographica Section E, 2020, 76, 1325-1330
2243693 CIF
HKL
Paper
C18 H19 Cl N2 O2P c a 2129.769; 11.3173; 20.4028
90; 90; 90
6873.8Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions
Acta Crystallographica Section E, 2021, 77, 5-13
2243694 CIF
HKL
Paper
C18 H19 Br N2 O2P c a 2115.0779; 11.2868; 20.5297
90; 90; 90
3493.8Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions
Acta Crystallographica Section E, 2021, 77, 5-13
2243910 CIF
HKL
C8 H7 N3 OP c a 2113.4535; 4.951; 21.6188
90; 90; 90
1439.99Turgunov, Kambarali; Ziyadullaev, Mirjalol; Khoshimov, Farkhod; Karimov, Rikhsiboy; Elmuradov, Burkhon
Crystal structures of 6-nitroquinazolin-4(3<i>H</i>)-one, 6-aminoquinazolin-4(3<i>H</i>)-one and 4-aminoquinazoline hemihydrochloride dihydrate
Acta Crystallographica Section E, 2021, 77
2244063 CIF
HKL
Paper
C11 H8 N4 O SP c a 2111.142; 7.2555; 27.333
90; 90; 90
2209.6Nikitina, Evgeniya V.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Petkevich, Sergey K.; Akishina, Ekaterina A.; Khrustalev, Victor N.; Mlowe, Sixberth
Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine
Acta Crystallographica Section E, 2022, 78, 453-457
2244126 CIF
HKL
Paper
C17 H15 F O2P c a 217.1426; 17.0566; 11.152
90; 90; 90
1358.63Bernhard, Merle; Lutter, Jacob C.; Predecki, Allison
Crystal structure of (2<i>E</i>)-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
Acta Crystallographica Section E, 2022, 78
2244144 CIF
HKL
Paper
C9 H11 N5 O2P c a 2124.367; 4.3979; 10.1424
90; 90; 90
1086.9Plutenko, Maksym O.; Shishkina, Svitlana V.; Shishkin, Oleg V.; Potaskalov, Vadim A.; Kalibabchuk, Valentina A.
Crystal structure, Hirshfeld surface analysis and geometry optimization of 2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide
Acta Crystallographica Section E, 2022, 78
2244173 CIF
HKL
C14 H18 N2 O4P c a 2126.702; 7.9626; 6.7571
90; 90; 90
1436.68Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.
The structures of eleven (4-phenyl)piperazinium salts containing organic anions
Acta Crystallographica Section E, 2022, 78, 1016-1027
2244198 CIF
HKL
Paper
C8 H8 O2 S2P c a 2110.7521; 5.5245; 14.48
90; 90; 90
860.1Kellou, Sabah; Brihi, Ouarda; Chetioui, Souheyla; Salah Eddine, Lemallem; Abdelali, Fiala; Boudjada, Ali
Synthesis and crystal structure of 2-(1,3-dithietan-2-ylidene)cyclohexane-1,3-dione
Acta Crystallographica Section E, 2022, 78
2300303 CIF
Paper
C6 H6 N2 O2P c a 2118.7169; 6.5215; 5.0014
90; 90; 90
610.48Probert, Michael R.; Robertson, Craig M.; Coome, Jonathan A.; Howard, Judith A. K.; Michell, Brian C.; Goeta, Andrés E.
The XIPHOS diffraction facility for extreme sample conditions
Journal of Applied Crystallography, 2010, 43, 1415-1418
2300326 CIF
Paper
C13 H10 F2 O SP c a 218.3649; 5.5063; 25.129
90; 90; 90
1157.4Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
Journal of Applied Crystallography, 2011, 44, 213-215
2300683 CIF
HKL
C8 H5 K0.992 O4P c a 219.6017; 13.3049; 6.4665
90; 90; 90
826.09Petrenko, Arsen; Novikova, Nataliya; Blagov, Alexander; Kulikov, Anton; Pisarevskii, Yury; Verin, Igor; Kovalchuk, Michail
Lateral deformations of a crystal of potassium acid phthalate in an external electric field
Journal of Applied Crystallography, 2021, 54, 1317-1326
2311061 CIFC3 H12 N6 O4 S4 ZnP c a 2111.0616; 7.7264; 15.558
90; 90; 90
1329.69Cole, J. M.; McIntyre, G. J.; Lehmann, M. S.; Myles, D. A. A.; Wilkinson, C.; Howard, J. A. K.
Rapid neutron-diffraction data collection for hydrogen-bonding studies: application of the Laue diffractometer (LADI) to the case study zinc tris(thiourea) sulfate
Acta Crystallographica Section A, 2001, 57, 429-434
2311201 CIF
Paper
C11 H10 N4 O3P c a 217.2786; 11.5055; 27.22
90; 90; 90
2279.5Vinutha, N.; Madan Kumar, S.; Nithinchandra, ?; Balakrishna, Kalluraya; Lokanath, N. K.; Revannasiddaiah, D.
1-[5-Methyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazol-4-yl]ethanone.
Acta crystallographica. Section E, Structure reports online, 2013, 69, o1724
2311307 CIF
Paper
C14 H11 N5 O S2P c a 2116.271; 5.3804; 16.7
90; 90; 90
1462Vaarla, Krishnaiah; Rao, V. Rajeswar; Akkurt, Mehmet
Crystal structure of 3-benzyl-sulfanyl-6-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.
Acta crystallographica. Section E, Crystallographic communications, 2015, 71, o809-10
2311519 CIF
Paper
C16 H15 N O3P c a 2119.1904; 5.33856; 26.5678
90; 90; 90
2721.85Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
Crystal structures of (<i>E</i>)-1-{3-[(5-fluoro-2-hy-droxy-benzyl-idene)amino]-phen-yl}ethanone and of a fourth polymorph of (<i>E</i>)-1-{3-[(2-hy-droxy-3-meth-oxy-benzyl-idene)amino]-phen-yl}ethanone.
Acta crystallographica. Section E, Crystallographic communications, 2017, 73, 1835-1839
2311701 CIF
Paper
C20 H12 Cl2 S2P c a 217.824; 28.782; 14.35
90; 90; 90
3231.5Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro
Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2017, 73, 265-275
2311702 CIFC20 H12 Cl2 Se2P c a 217.8933; 29.1713; 14.4594
90; 90; 90
3329.39Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro
Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2017, 73, 265-275
2312029 CIFC16 H20 O3P c a 2129.189; 5.5877; 8.686
90; 90; 90
1416.7Topkan, Füsun; Özdemir, Mücahit; Özkan, Beyza Nur; Bozali, Kübra; Güler, Eray Metin; Zorlu, Yunus; Bulut, Mustafa; Görgülü, Ahmet Orhan; Yalçın, Bahattin
Hydrogen-bond-driven supramolecular helical assembly of a coumarin-substituted phthalonitrile derivative: synthesis and <i>in vitro</i> anticancer activity against colorectal adenocarcinoma
Acta Crystallographica Section D, 2022, 78
2312141 CIF
HKL
Paper
C4 H4.36 Fe K2 O10.18P c a 2112.0351; 15.1265; 10.5562
90; 90; 90
1921.75Amanchar, Sara; Schweitzer, Thierry; Mazet, Thomas; Malaman, Bernard; Diop, Leopold V. B.; Francois, Michel
Structure of the new iron(II) oxalate potassium salt K<sub>2</sub>Fe[(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·0.18H<sub>2</sub>O.
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2023, 79
2312548 CIF
HKL
Paper
C27 H22 Br2 Co N3 O2 S3P c a 2116.5337; 13.2578; 13.4575
90; 90; 90
2949.9Mandal, Uttam; Rizzoli, Corrado; Chakraborty, Bikash; Bandyopadhyay, Debasis; Mandal, Santanu
A novel one-dimensional thiocyanate-bridged cobalt(III) complex: synthesis, crystal structure characterization and Hirshfeld surface analysis.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312549 CIF
Paper
F7 Ge H2 NaP c a 2112.3786; 7.2189; 11.4969
90; 90; 90
1027.36Bockmair, Valentin; Hoch, Constantin; Schusterbauer, Irina; Kornath, Andreas J.
Na[GeF<sub>5</sub>]·2HF: the first quarternary phase in the H-Na-Ge-F system.
Acta crystallographica. Section C, Structural chemistry, 2024, 80
2312721 CIF
HKL
Paper
C47 H64 N14 O3 S2P c a 2116.45775; 11.96434; 23.87725
90; 90; 90
4701.58Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata
Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312851 CIF
Paper
C6 H15 NP c a 216.905; 17.549; 5.5212
90; 90; 90
669Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin
High-pressure crystal structure of n-hexylamine.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312852 CIF
Paper
C6 H15 NP c a 216.8591; 17.494; 5.4892
90; 90; 90
658.7Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin
High-pressure crystal structure of n-hexylamine.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
2312853 CIF
Paper
C6 H15 NP c a 216.7241; 17.052; 5.3367
90; 90; 90
611.9Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin
High-pressure crystal structure of n-hexylamine.
Acta crystallographica. Section C, Structural chemistry, 2025, 81
3500089 CIF
HKL
C7 H7 I OP c a 216.2275; 7.2083; 16.8213
90; 90; 90
755.1Thierry Maris
1-iodo-4-methoxybenzene
Personal communication to COD, 2020
4000019 CIFC6 H6 N2 O2P c a 2118.905; 6.484; 5.016
90; 90; 90
614.9Goeta, Andrés E.; Wilson, Chick C.; Autino, Juan C.; Ellena, Javier; Punte, Graciela
Hydrogen Bonding in Nitroanilines: Neutron Diffraction Study of m-Nitroaniline at 100 K
Chemistry of Materials, 2000, 12, 3342-3346
4000038 CIFC18 H13 N3 O4P c a 2137.17; 5.6947; 7.6038
90; 90; 90
1609.5Muthuraman, Meiyappan; Masse, René; Nicoud, Jean-François; Desiraju, Gautam R.
Molecular Complexation as a Design Tool in the Crystal Engineering of Noncentrosymmetric Structures. Ideal Orientation of Chromophores Linked by O–H···O and C–H···O Hydrogen Bonds for Nonlinear Optics
Chemistry of Materials, 2001, 13, 1473-1479
4000039 CIFC20 H15 N3 O4P c a 2141.576; 5.4115; 7.8364
90; 90; 90
1763.1Muthuraman, Meiyappan; Masse, René; Nicoud, Jean-François; Desiraju, Gautam R.
Molecular Complexation as a Design Tool in the Crystal Engineering of Noncentrosymmetric Structures. Ideal Orientation of Chromophores Linked by O–H···O and C–H···O Hydrogen Bonds for Nonlinear Optics
Chemistry of Materials, 2001, 13, 1473-1479
4000385 CIFBe2 F7 H4 Li2 NP c a 219.842; 12.221; 10.025
90; 90; 90
1205.8Chemistry of Materials, 2004
4000792 CIFBa Mo2 O9 TeP c a 2114.8683; 5.6636; 17.6849
90; 90; 90
1489.21Zhang, Junjie; Zhang, Zhonghan; Zhang, Weiguo; Zheng, Qingxin; Sun, Youxuan; Zhang, Chengqian; Tao, Xutang
Polymorphism of BaTeMo2O9: A New Polar Polymorph and the Phase Transformation
Chemistry of Materials, 2011, 23, 3752
4000872 CIFC31 H61 Li Mg3 O5P c a 2120.1503; 9.3143; 19.2849
90; 90; 90
3619.5Heitz, Stephan; Epping, Jan-Dirk; Aksu, Yilmaz; Driess, Matthias
Molecular Heterobimetallic Approach to Li-Containing MgO Nanoparticles with Variable Li-Concentrations Using Lithium-Methylmagnesium Alkoxide Clusters
Chemistry of Materials, 2010, 22, 4563
4000885 CIFC12 H24 Cl4 Co N6 S4P c a 2113.978; 9.226; 18.155
90; 90; 90
2341.3Ramasamy, Karthik; Malik, Mohammad A.; Raftery, James; Tuna, Floriana; O’Brien, Paul
Selective Deposition of Cobalt Sulfide Nanostructured Thin Films from Single-Source Precursors
Chemistry of Materials, 2010, 22, 4919
4000886 CIFC18 H36 Co N9 S6P c a 2114.872; 13.832; 13.4507
90; 90; 90
2766.9Ramasamy, Karthik; Malik, Mohammad A.; Raftery, James; Tuna, Floriana; O’Brien, Paul
Selective Deposition of Cobalt Sulfide Nanostructured Thin Films from Single-Source Precursors
Chemistry of Materials, 2010, 22, 4919
4001272 CIFCl2 O13 Yb4P c a 2112.5108; 8.393; 7.0438
90; 90; 90
739.62Poudret, Leslie; Prior, Timothy J.; McIntyre, Laura J.; Fogg, Andrew M.
Synthesis and Crystal Structures of New Lanthanide Hydroxyhalide Anion Exchange Materials, Ln2(OH)5X·1.5H2O (X = Cl, Br; Ln = Y, Dy, Er, Yb)
Chemistry of Materials, 2008, 20, 7447

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