Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1567805
Preview
Coordinates | 1567805.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H56 F9 N6 O9 S3 |
---|---|
Calculated formula | C35 H56 F9 N6 O9 S3 |
Title of publication | A bis-NHC–CAAC dimer derived dicationic diradical |
Authors of publication | Nayak, Mithilesh Kumar; Sarkar, Pallavi; Elvers, Benedict J.; Mehta, Sakshi; Zhang, Fangyuan; Chrysochos, Nicolas; Krummenacher, Ivo; Vijayakanth, Thangavel; Narayanan, Ramakirushnan Suriya; Dolai, Ramapada; Roy, Biswarup; Malik, Vishal; Rawat, Hemant; Mondal, Abhishake; Boomishankar, Ramamoorthy; Pati, Swapan K.; Braunschweig, Holger; Schulzke, Carola; Ravat, Prince; Jana, Anukul |
Journal of publication | Chemical Science |
Year of publication | 2022 |
Journal volume | 13 |
Journal issue | 42 |
Pages of publication | 12533 - 12539 |
a | 11.2729 ± 0.0004 Å |
b | 20.2466 ± 0.0007 Å |
c | 19.5699 ± 0.0006 Å |
α | 90° |
β | 92.742 ± 0.003° |
γ | 90° |
Cell volume | 4461.5 ± 0.3 Å3 |
Cell temperature | 100.15 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0544 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.1248 |
Weighted residual factors for all reflections included in the refinement | 0.1283 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1567805.html
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.