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Information card for entry 4341260
Preview
| Coordinates | 4341260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C138 H176 B2 N12 Ni4 O4 S6 |
|---|---|
| Calculated formula | C138 H176 B2 N12 Ni4 O4 S6 |
| Title of publication | Encapsulation of the 4-mercaptobenzoate ligand by macrocyclic metal complexes: conversion of a metallocavitand to a metalloligand. |
| Authors of publication | Lach, Jochen; Jeremies, Alexander; Breite, Daniel; Abel, Bernd; Mahns, Benjamin; Knupfer, Martin; Matulis, Vitaly; Ivashkevich, Oleg A.; Kersting, Berthold |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 20 |
| Pages of publication | 10825 - 10834 |
| a | 14.2554 ± 0.0011 Å |
| b | 23.756 ± 0.002 Å |
| c | 24.402 ± 0.002 Å |
| α | 87.781 ± 0.007° |
| β | 85.21 ± 0.007° |
| γ | 89.109 ± 0.007° |
| Cell volume | 8228.1 ± 1.2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1622 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2534 |
| Weighted residual factors for all reflections included in the refinement | 0.2763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341260.cif |
| 179515 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/12. |
4341260.cif |
| 126931 | 2014-11-12 | cif/ Updating files of 4341260, 4341261 Original log message: Adding full bibliography for 4341260--4341261.cif. |
4341260.cif |
| 125234 | 2014-10-10 | cif/ Adding structures of 4341260, 4341261 via cif-deposit CGI script. |
4341260.cif |
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Users of the data should acknowledge the original authors of the
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