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Information card for entry 7108512
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Coordinates | 7108512.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | HB026 |
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Formula | C49 H42 N4 O Zr |
Calculated formula | C49 H42 N4 O Zr |
SMILES | c12ccc3C(=c4ccc5C(=c6ccc7=C(c8ccc1n8[Zr]189%10([cH]%11[cH]1[cH]8[cH]9[cH]%10%11)(n23)([n]45)n67)c1c(cc(cc1C)C)C)c1ccc(cc1)OC)c1c(cc(cc1C)C)C |
Title of publication | Synthesis of lithium corrole and its use as a reagent for the preparation of cyclopentadienyl zirconium and titanium corrole complexes |
Authors of publication | John Arnold; Heather Buckley; Penelope J. Brothers; Daniel Gryko |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 10766 |
a | 19.2272 ± 0.0009 Å |
b | 19.8419 ± 0.001 Å |
c | 20.2471 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7724.4 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0598 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0781 |
Weighted residual factors for all reflections included in the refinement | 0.0886 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180189 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/85. |
7108512.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7108512.cif |
67979 | 2012-10-10 | cif/ Adding structures of 7108511, 7108512, 7108513 via cif-deposit CGI script. |
7108512.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.