Crystallography Open Database

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Searching journal of publication like 'IUCrJ' volume of publication is 4

COD ID: 1544749
CIF file Formula: - C10 Cl8 -
Comments: Sarkar, Sounak; Row, Tayur N. Guru A heuristic approach to evaluate <i>peri</i> interactions <i>versus</i> intermolecular interactions in an overcrowded naphthalene IUCrJ 4(1) (2017)
Space group: P 1 21/n 1
Cell volume: 1258.41
Cell parameters: 9.7188; 7.1598; 18.2787; 90; 98.358; 90;  

COD ID: 1544782
CIF file Formula: - C30 H30 N4 O2 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: F d d 2
Cell volume: 6940.9
Cell parameters: 36.662; 37.055; 5.1092; 90; 90; 90;  

COD ID: 1544783
CIF file Formula: - C28 H26 F2 N4 O6 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: P 1 2/n 1
Cell volume: 1496.9
Cell parameters: 14.871; 4.9627; 20.315; 90; 93.183; 90;  

COD ID: 1544784
CIF file Formula: - C28 H20 F2 N4 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: P 1 21/c 1
Cell volume: 2594.72
Cell parameters: 10.3095; 12.2083; 20.7566; 90; 96.68; 90;  

COD ID: 1544785
CIF file Formula: - C28 H20 F2 N4 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: P n m a
Cell volume: 2573
Cell parameters: 8.276; 24.824; 12.523; 90; 90; 90;  

COD ID: 1545111
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 625.81
Cell parameters: 11.608; 11.634; 4.634; 90; 90; 90;  

COD ID: 1545112
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 625.727
Cell parameters: 11.6146; 11.6256; 4.6341; 90; 90; 90;  

COD ID: 1545113
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 619.57
Cell parameters: 11.5313; 11.6527; 4.6109; 90; 90; 90;  

COD ID: 1545114
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 615.318
Cell parameters: 11.5457; 11.5882; 4.599; 90; 90; 90;  

COD ID: 1545115
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 611.582
Cell parameters: 11.4996; 11.5527; 4.6035; 90; 90; 90;  

COD ID: 1545116
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 605.9
Cell parameters: 11.439; 11.53; 4.5937; 90; 90; 90;  

COD ID: 1545241
CIF file Formula: - C14 H8 O6 Pb S -
Comments: Alkordi, Mohamed H.; Belmabkhout, Youssef; Cairns, Amy; Eddaoudi, Mohamed Metal‒organic frameworks for H~2~ and CH~4~ storage: insights on the pore geometry‒sorption energetics relationship IUCrJ 4(2) (2017) 131-135
Space group: P n m a
Cell volume: 1482.85
Cell parameters: 5.874; 13.082; 19.297; 90; 90; 90;  

COD ID: 1545537
CIF file Formula: - C26 H23 Cl N2 O7 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P 1 21/c 1
Cell volume: 2372.5
Cell parameters: 23.14; 5.19; 21.2642; 90; 111.714; 90;  

COD ID: 1545538
CIF file Formula: - C27 H26 Cl N3 O8 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1335.2
Cell parameters: 21.348; 4.1931; 15.2174; 90.567; 101.4; 89.473;  

COD ID: 1545539
CIF file Formula: - C27 H24 Cl N3 O7 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P 1 21/c 1
Cell volume: 2540.6
Cell parameters: 4.8977; 40.914; 12.8874; 90; 100.328; 90;  

COD ID: 1545540
CIF file Formula: - C28 H25 Cl N2 O8 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P 1 21 1
Cell volume: 1295.5
Cell parameters: 17.2939; 4.8191; 16.9544; 90; 113.529; 90;  

COD ID: 1545541
CIF file Formula: - C26 H27 Cl N2 O7 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1238.8
Cell parameters: 11.7638; 20.5548; 5.1627; 89.543; 93.3; 96.276;  

COD ID: 1545680
CIF file

Original IUCr paper

Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 673.27
Cell parameters: 8.4492; 9.1167; 9.1545; 81.461; 77.033; 80.551;  

COD ID: 1545681
CIF file

Original IUCr paper

Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1322.24
Cell parameters: 8.3558; 12.7516; 13.0135; 78.05; 77.167; 88.734;  

COD ID: 1545682
CIF file

Original IUCr paper

Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1345.3
Cell parameters: 7.2798; 13.2794; 14.5473; 87.618; 80.816; 75.707;  

COD ID: 1545683
CIF file Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1386.5
Cell parameters: 7.4309; 13.296; 14.694; 87.6; 80.034; 75.859;  

COD ID: 1545684
CIF file Formula: - C14 H10 Br2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 694.45
Cell parameters: 8.3928; 9.2815; 9.3877; 81.62; 75.049; 81.589;  

COD ID: 1545685
CIF file Formula: - C14 H10 I2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 738.36
Cell parameters: 8.4678; 9.6066; 9.6522; 81.239; 84.45; 72.336;  

COD ID: 1546012
CIF file

Original IUCr paper

Formula: - C12 H10 Cl I O4 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 1 21/c 1
Cell volume: 2592.1
Cell parameters: 12.232; 12.7073; 17.15; 90; 103.5; 90;  

COD ID: 1546013
CIF file Formula: - C12 H10 F6 I P -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 1 21/n 1
Cell volume: 1413.1
Cell parameters: 5.9721; 12.9442; 18.387; 90; 96.195; 90;  

COD ID: 1546014
CIF file Formula: - C33 H22 Cl2 F18 I2 O3 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 1913
Cell parameters: 11.7183; 13.4322; 14.8978; 113.429; 107.498; 101.366;  

COD ID: 1546015
CIF file Formula: - C36 H24 B0.5 Br5.5 F8 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 43 3 2
Cell volume: 3669.9
Cell parameters: 15.4248; 15.4248; 15.4248; 90; 90; 90;  

COD ID: 1546016
CIF file Formula: - C36 H24 B Br3 Cl2 F10 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 41 3 2
Cell volume: 3574.9
Cell parameters: 15.2905; 15.2905; 15.2905; 90; 90; 90;  

COD ID: 1546017
CIF file Formula: - C14 H12 B Br F4 O2 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 727.64
Cell parameters: 8.1574; 10.0848; 10.157; 89.158; 72.819; 66.607;  

COD ID: 1546113
CIF file Formula: - C24 H18 B F10 N -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P -4 21 c
Cell volume: 4286.1
Cell parameters: 22.206; 22.206; 8.692; 90; 90; 90;  

COD ID: 1546114
CIF file Formula: - C24 H18 B F10 N -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P -4 21 c
Cell volume: 4286.1
Cell parameters: 22.206; 22.206; 8.692; 90; 90; 90;  

COD ID: 1546115
CIF file Formula: - C20 H23 P S -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P b c a
Cell volume: 3359.4
Cell parameters: 10.9323; 14.5698; 21.091; 90; 90; 90;  

COD ID: 1546116
CIF file Formula: - C20 H23 P S -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P b c a
Cell volume: 3359.4
Cell parameters: 10.932; 14.57; 21.091; 90; 90; 90;  

COD ID: 1546261
CIF file Formula: - C14 H15 N3 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: C 1 2/c 1
Cell volume: 2712
Cell parameters: 28.685; 6.783; 13.975; 90; 94.175; 90;  

COD ID: 1546262
CIF file Formula: - C14 H15 N3 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: C 1 2/c 1
Cell volume: 2779
Cell parameters: 28.86; 6.791; 14.243; 90; 95.4097; 90;  

COD ID: 1546263
CIF file Formula: - C14 H13 N3 O6 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P 1 21/c 1
Cell volume: 1440.2
Cell parameters: 8.439; 14.091; 12.167; 90; 95.5; 90;  

COD ID: 1546264
CIF file Formula: - C14 H13 N3 O6 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P 1 21/c 1
Cell volume: 1495
Cell parameters: 8.574; 14.346; 12.19; 90; 94.44; 90;  

COD ID: 1546265
CIF file Formula: - C14 H14 N2 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 652.7
Cell parameters: 6.631; 7.032; 14.216; 87.967; 88.58; 80.207;  

COD ID: 1546266
CIF file Formula: - C14 H14 N2 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 677.4
Cell parameters: 6.7302; 7.1859; 14.298; 88.158; 88.34; 78.636;  

COD ID: 1546267
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 703
Cell parameters: 7.316; 8.942; 11.763; 70.15; 84.67; 76.24;  

COD ID: 1546268
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 722.1
Cell parameters: 7.389; 8.922; 12.014; 69.82; 85.61; 76.26;  

COD ID: 1546269
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 704.17
Cell parameters: 7.3382; 8.8986; 11.8245; 69.945; 85.055; 76.133;  

COD ID: 1546270
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 722.1
Cell parameters: 7.3857; 8.9202; 12.0227; 69.77; 85.869; 76.324;  

COD ID: 1546475
CIF file Formula: - C3 H10 O11 Sm -
Comments: Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V. Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study IUCrJ 4(5) (2017)
Space group: P 1 21/c 1
Cell volume: 987.88
Cell parameters: 11.5863; 9.608; 10.1371; 90; 118.906; 90;  

COD ID: 1546476
CIF file Formula: - C3 H6 O9 Sm -
Comments: Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V. Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study IUCrJ 4(5) (2017)
Space group: P 1 21/c 1
Cell volume: 785.04
Cell parameters: 8.4368; 9.7963; 9.4986; 90; 90.393; 90;  

COD ID: 1546775
CIF file Formula: - B2 Ca O8 Si2 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P n a m
Cell volume: 433.04
Cell parameters: 6.8576; 8.1526; 7.7457; 90; 90; 90;  

COD ID: 1546776
CIF file Formula: - B2 Ca O8 Si2 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P n a m
Cell volume: 404.75
Cell parameters: 6.3537; 7.9518; 8.0112; 90; 90; 90;  

COD ID: 1546777
CIF file Formula: - B2 Ca O8 Si2 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P -1
Cell volume: 194.7
Cell parameters: 5.479; 5.532; 6.681; 91.74; 104.57; 95.59;  

COD ID: 1546778
CIF file Formula: - B4 Ca2 O16 Si4 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P 1 21/c 1
Cell volume: 393.4
Cell parameters: 7.9989; 7.8697; 6.249; 90; 89.75; 90;  

COD ID: 1546928
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: I 1
Cell volume: 153.545
Cell parameters: 5.1; 6.285; 5.4295; 85.815; 114.456; 104.136;  

COD ID: 1546929
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: P 1 n 1
Cell volume: 150.11
Cell parameters: 5.023; 5.9846; 5.4946; 90; 114.654; 90;  

COD ID: 1546930
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: P 1 21 1
Cell volume: 157.709
Cell parameters: 5.0907; 6.25954; 5.3871; 90; 113.261; 90;  

COD ID: 1546931
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: I 1
Cell volume: 155.85
Cell parameters: 5.1029; 6.345; 5.4331; 85.91; 114.26; 103.55;  

COD ID: 1547808
CIF file

Original IUCr paper

Formula: - C13 H9 Cl2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1353.78
Cell parameters: 8.0683; 10.7464; 15.6155; 90; 90.89; 90;  

COD ID: 1547809
CIF file

Original IUCr paper

Formula: - C13 H9 Cl2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P c a 21
Cell volume: 1361.6
Cell parameters: 15.441; 8.3179; 10.6014; 90; 90; 90;  

COD ID: 1547810
CIF file

Original IUCr paper

Formula: - C13 H9 Cl2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1382.46
Cell parameters: 8.6916; 10.2641; 15.4965; 90; 90.186; 90;  

COD ID: 1547811
CIF file Formula: - C13 H9 Br2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1412.5
Cell parameters: 8.266; 10.917; 15.734; 90; 95.82; 90;  

COD ID: 1547812
CIF file Formula: - C13 H9 Br2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P -1
Cell volume: 1429.11
Cell parameters: 9.8084; 10.7751; 13.9516; 103.219; 94.907; 91.018;  

COD ID: 1547813
CIF file Formula: - C13 H9 Br Cl N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1399.6
Cell parameters: 8.2475; 10.8035; 15.7971; 90; 96.098; 90;  

COD ID: 1547814
CIF file Formula: - C13 H9 Br Cl N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1413.3
Cell parameters: 8.651; 10.446; 15.68; 90; 94.116; 90;  

COD ID: 1547815
CIF file Formula: - C13 H9 I2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1500.95
Cell parameters: 8.2946; 11.2673; 16.2177; 90; 97.993; 90;  

COD ID: 1547816
CIF file Formula: - C13 H9 F2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1229.6
Cell parameters: 7.897; 10.396; 14.989; 90; 92.27; 90;  

COD ID: 1556747
CIF file Formula: - Cu1.95 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: R -3 m :H
Cell volume: 296.71
Cell parameters: 4.0922; 4.0922; 20.459; 90; 90; 120;  

COD ID: 1556748
CIF file Formula: - Cu1.95 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: R -3 m :H
Cell volume: 301
Cell parameters: 4.1227; 4.1227; 20.449; 90; 90; 120;  

COD ID: 1556749
CIF file Formula: - Cu1.95 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: R -3 m :H
Cell volume: 301.22
Cell parameters: 4.1299; 4.1299; 20.393; 90; 90; 120;  

COD ID: 1556750
CIF file Formula: - Cu1.95 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: R -3 m :H
Cell volume: 301.06
Cell parameters: 4.1323; 4.1323; 20.358; 90; 90; 120;  

COD ID: 1556751
CIF file Formula: - Cu1.95 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: R -3 m :H
Cell volume: 299.98
Cell parameters: 4.1327; 4.1327; 20.281; 90; 90; 120;  

COD ID: 1556752
CIF file Formula: - Cu1.95 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: F m -3 m
Cell volume: 199.678
Cell parameters: 5.8449; 5.8449; 5.8449; 90; 90; 90;  

COD ID: 1556753
CIF file Formula: - Cu1.94 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: F m -3 m
Cell volume: 200.592
Cell parameters: 5.8538; 5.8538; 5.8538; 90; 90; 90;  

COD ID: 1556754
CIF file Formula: - Cu1.77 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: R -3 m :H
Cell volume: 297.52
Cell parameters: 4.1017; 4.1017; 20.42; 90; 90; 120;  

COD ID: 1556755
CIF file Formula: - Cu1.89 Se -
Comments: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B. Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se. IUCrJ 4(Pt 4) (2017) 476-485
Space group: R -3 m :H
Cell volume: 299.2
Cell parameters: 4.1019; 4.1019; 20.533; 90; 90; 120;  


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