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Information card for entry 7029452
Preview
| Coordinates | 7029452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H50 N18 Ni2 O6 |
|---|---|
| Calculated formula | C38 H50 N18 Ni2 O6 |
| SMILES | CC[NH]1CC[N]2[Ni]341(Oc1c(C=2)cccc1OC)[n]1ccncc1c1n3[n](nn1)[Ni]123([NH](CC)CC[N]1=Cc1c(O2)c(OC)ccc1)[n]1ccncc1c1n3[n]4nn1.C(#N)C.C(#N)C.O.O |
| Title of publication | Novel tandem synthesis of bis(μ-NN'-tetrazolate) bridged dinuclear nickel(ii) Schiff base complex via [3 + 2] cyclo-addition at ambient condition. |
| Authors of publication | Das, Mithun; Harms, Klaus; Chattopadhyay, Shouvik |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 15 |
| Pages of publication | 5643 - 5647 |
| a | 13.3833 ± 0.0008 Å |
| b | 9.8759 ± 0.0006 Å |
| c | 17.7659 ± 0.0011 Å |
| α | 90° |
| β | 110.16 ± 0.001° |
| γ | 90° |
| Cell volume | 2204.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0557 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7029452.cif |
| 180000 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/94. |
7029452.cif |
| 108306 | 2014-03-30 | cif/ Adding structures of 7029452 via cif-deposit CGI script. |
7029452.cif |
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