| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries | |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.282 | 1 | 2 | 2000Bus/Kor:487 | |||
| rCF | 1.320 | 2 | 4 | 2000Bus/Kor:487 | |||
| aFCF | 108.5 | 4 | 2 | 5 | 2000Bus/Kor:487 | ||
| aCCF | 125.75 | 1 | 2 | 4 | 2000Bus/Kor:487 | by symmetry | |
| Bond Type | Count |
|---|---|
| C=C | 2 |
| C-F | 4 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 |
| C2 | 0.0000 | 0.0000 | 1.2820 |
| C3 | 0.0000 | 0.0000 | -1.2820 |
| F4 | 0.0000 | 1.0713 | 2.0532 |
| F5 | 0.0000 | -1.0713 | 2.0532 |
| F6 | 1.0713 | 0.0000 | -2.0532 |
| F7 | -1.0713 | 0.0000 | -2.0532 |
| C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.2820 | 1.2820 | 2.3159 | 2.3159 | 2.3159 | 2.3159 | |
| C2 | 1.2820 | 2.5640 | 1.3200 | 1.3200 | 3.5030 | 3.5030 | |
| C3 | 1.2820 | 2.5640 | 3.5030 | 3.5030 | 1.3200 | 1.3200 | |
| F4 | 2.3159 | 1.3200 | 3.5030 | 2.1426 | 4.3770 | 4.3770 | |
| F5 | 2.3159 | 1.3200 | 3.5030 | 2.1426 | 4.3770 | 4.3770 | |
| F6 | 2.3159 | 3.5030 | 1.3200 | 4.3770 | 4.3770 | 2.1426 | |
| F7 | 2.3159 | 3.5030 | 1.3200 | 4.3770 | 4.3770 | 2.1426 |
| squib | reference | DOI |
|---|---|---|
| 2000Bus/Kor:487 | J Buschmann, T Koristsanszky, D Lentz, P Luger, N Nickelt, S Willemsen "Structure and charge density studies on 1,1-difluoroallene and tetrafluoroallene" Z. fur KRISTALLOGRAPHIE 215(8) 487-494, 2000 | 10.1524/zkri.2000.215.8.487 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |