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[求助]
求助?怎么從劍橋晶體庫(kù)得到物質(zhì)的結(jié)構(gòu)數(shù)據(jù)
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| 求教各位大俠,我想用lammps做離子液體的動(dòng)力學(xué)模擬,怎么從劍橋數(shù)據(jù)庫(kù)中查到離子液體的結(jié)構(gòu)數(shù)據(jù)?我想查的離子液體是一乙基三甲基咪唑六氟磷酸鹽,分子式是C6H11F6N2P。謝謝 |
專家顧問(wèn) (著名寫手)
伊卡斯特的小豬
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專家經(jīng)驗(yàn): +503 |

專家顧問(wèn) (著名寫手)
伊卡斯特的小豬
![]() |
專家經(jīng)驗(yàn): +503 |
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一般晶體軟件讀取cif文件會(huì)自動(dòng)計(jì)算密度 Common name 1-ethyl-3-methylimidazolium hexafluorophosphate Formula - C6 H11 F6 N2 P - Calculated formula - C6 H11 F6 N2 P - Title of publication Solid-State Analysis of Low-Melting 1,3-Dialkylimidazolium Hexafluorophosphate Salts (Ionic Liquids) by Combined X-ray Crystallographic and Computational Analyses Authors of publication Reichert, W. Matthew; Holbrey, John D.; Swatloski, Richard P.; Gutowski, Keith E.; Visser, Ann E.; Nieuwenhuyzen, Mark; Seddon, Kenneth R.; Rogers, Robin D. Journal of publication Crystal Growth & Design Year of publication 2007 Journal volume 7 Journal issue 6 Pages of publication 1106 a 8.627 ± 0.008 Å b 9.035 ± 0.006 Å c 13.469 ± 0.008 Å α 90° β 101.92 ± 0.05° γ 90° Cell volume 1027.2 ± 1.3 Å3 Cell temperature 173 ± 2 K Ambient diffraction temperature 173 ± 2 K Number of distinct elements 5 Hermann-Mauguin symmetry space group P 1 21/c 1 Hall symmetry space group -P 2ybc Residual factor for all reflections 0.0587 Residual factor for observed reflections 0.0416 Weighted residual factors for the observed reflections 0.0987 Weighted residual factors for all reflections included in the refinement 0.1077 Goodness-of-fit parameter for observed reflections 1.044 Diffraction radiation wavelength 0.71073 Å Diffraction radiation type MoKα Has coordinates Yes Has disorder No Has Fobs No |

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