Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4076351
Preview
Coordinates | 4076351.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H16 B F4 Mo N3 O4 |
---|---|
Calculated formula | C13 H16 B F4 Mo N3 O4 |
SMILES | [Mo]12([N]#CC)(C#[O])([N]#CC)(C#[O])([N]#CC)[CH](=[CH]1C(=O)OC)C2.[B](F)(F)(F)[F-] |
Title of publication | Effect of the Substitution on the Protonation of Allyl Cyclopentadienyl Molybdenum(II) Compounds |
Authors of publication | Honzíček, Jan; Kratochvíl, Pavel; Vinklárek, Jaromír; Eisner, Aleš; Padělková, Zdeňka |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 6 |
Pages of publication | 2193 |
a | 27.3613 ± 0.0011 Å |
b | 13.479 ± 0.0003 Å |
c | 10.7391 ± 0.0008 Å |
α | 90° |
β | 107.741 ± 0.005° |
γ | 90° |
Cell volume | 3772.3 ± 0.3 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 7 |
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 | 0.0616 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0665 |
Weighted residual factors for all reflections included in the refinement | 0.0747 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178652 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63. |
4076351.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076351.cif |
51931 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076346, 4076347, 4076348, 4076349, 4076350, 4076351 via cif-deposit CGI script. |
4076351.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.