Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1570417
Preview
Coordinates | 1570417.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36.5 H28.5 Cl1.5 F7 N3 O2 |
---|---|
Calculated formula | C36.5 H28.5 Cl1.5 F7 N3 O2 |
SMILES | ClC(Cl)Cl.O=C(NCCCNc1c(F)c(F)c2c(c1F)c(F)c(F)c(F)c2F)C(NC(=O)CCCc1c2c3c4c(cc2)cccc4ccc3cc1)C |
Title of publication | Selective chiral dimerization and folding driven by arene-perfluoroarene force. |
Authors of publication | Cheng, Qiuhong; Hao, Aiyou; Xing, Pengyao |
Journal of publication | Chemical science |
Year of publication | 2024 |
Journal volume | 15 |
Journal issue | 2 |
Pages of publication | 618 - 628 |
a | 22.8294 ± 0.0003 Å |
b | 9.4458 ± 0.0001 Å |
c | 31.1842 ± 0.0005 Å |
α | 90° |
β | 90.301 ± 0.002° |
γ | 90° |
Cell volume | 6724.53 ± 0.16 Å3 |
Cell temperature | 173 ± 0.1 K |
Ambient diffraction temperature | 173 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/c 1 |
Hall space group symbol | -P 2yc |
Residual factor for all reflections | 0.1445 |
Residual factor for significantly intense reflections | 0.1282 |
Weighted residual factors for significantly intense reflections | 0.3922 |
Weighted residual factors for all reflections included in the refinement | 0.4079 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.708 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
299904 (current) | 2025-06-02 | cif/1: Fixing Z values and formulae |
1570417.cif |
289414 | 2024-02-04 | cif/ Updating files of 1570414, 1570415, 1570416, 1570417 Original log message: Adding full bibliography for 1570414--1570417.cif. |
1570417.cif |
287861 | 2023-11-30 | cif/ Adding structures of 1570414, 1570415, 1570416, 1570417 via cif-deposit CGI script. |
1570417.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.