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Information card for entry 4082767
Preview
Coordinates | 4082767.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H59 N Zr |
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Calculated formula | C52 H59 N Zr |
SMILES | [Zr]123456789([c]%10([cH]1[cH]2[cH]3[cH]4%10)C5(c1ccc(cc1)C)c1ccc(cc1)C)([c]1([cH]6[cH]7[cH]8[cH]91)C(c1ccc(cc1)C)c1ccc(cc1)C)N(C1CCCCC1)C1CCCCC1 |
Title of publication | Synthesis and Reactivity of Bis(η5:η1-pentafulvene)zirconium Complexes |
Authors of publication | Ebert, Hanna; Timmermann, Vanessa; Oswald, Tim; Saak, Wolfgang; Schmidtmann, Marc; Friedemann, Marion; Haase, Detlev; Beckhaus, Rüdiger |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 6 |
Pages of publication | 1440 |
a | 10.4761 ± 0.0006 Å |
b | 10.5462 ± 0.0006 Å |
c | 20.3143 ± 0.0011 Å |
α | 85.164 ± 0.004° |
β | 75.949 ± 0.004° |
γ | 70.229 ± 0.004° |
Cell volume | 2048.9 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1469 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for significantly intense reflections | 0.1023 |
Weighted residual factors for all reflections included in the refinement | 0.1291 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.