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Information card for entry 4067548
Preview
| Coordinates | 4067548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ca{C(Me2pz)3}2 |
|---|---|
| Formula | C44 H54 Ca N12 |
| Calculated formula | C44 H54 Ca N12 |
| SMILES | [Ca]1234([n]5n(c(cc5C)C)[C-](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)[n]1n(c(cc1C)C)[C-](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C.c1ccccc1.c1ccccc1 |
| Title of publication | Syntheses and Structural Diversity of Group 2 and Group 12 Tris(pyrazolyl)methaneand Zwitterionic Tris(pyrazolyl)methanideCompounds |
| Authors of publication | Cushion, Michael G.; Meyer, Jens; Heath, Alex; Schwarz, Andrew D.; Fernández, Ignacio; Breher, Frank; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 5 |
| Pages of publication | 1174 |
| a | 8.483 ± 0.0002 Å |
| b | 10.2774 ± 0.0003 Å |
| c | 24.3896 ± 0.0009 Å |
| α | 90° |
| β | 93.2483 ± 0.0011° |
| γ | 90° |
| Cell volume | 2122.95 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0588 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067548.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4067548.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067548.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067548.cif |
| 34226 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067545, 4067546, 4067547, 4067548, 4067549, 4067550, 4067551, 4067552, 4067553, 4067554 via cif-deposit CGI script. |
4067548.cif |
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Users of the data should acknowledge the original authors of the
structural data.