Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082842
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4082842.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H57 N4 Ti |
---|---|
Calculated formula | C34 H50 N4 Ti |
SMILES | [Ti]123456789%10%11(C(N%12CCCCC%12)=C1(N1CCCCC1)C2(N1CCCCC1)=C3N1CCCCC1)([cH]1[cH]%10[cH]%11[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91 |
Title of publication | Titanocene and Zirconocene Complexes with Diaminoacetylenes: Formation of Unusual Metallacycles and Fulvene Complexes |
Authors of publication | Àrias, Òscar; Petrov, Alex R.; Bannenberg, Thomas; Altenburger, Kai; Arndt, Perdita; Jones, Peter G.; Rosenthal, Uwe; Tamm, Matthias |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 7 |
Pages of publication | 1774 |
a | 42.983 ± 0.002 Å |
b | 10.0244 ± 0.0004 Å |
c | 15.7383 ± 0.0008 Å |
α | 90° |
β | 102.501 ± 0.004° |
γ | 90° |
Cell volume | 6620.5 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.06 |
Residual factor for significantly intense reflections | 0.0475 |
Weighted residual factors for significantly intense reflections | 0.0967 |
Weighted residual factors for all reflections included in the refinement | 0.1019 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4082842.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.