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Information card for entry 4104989
Preview
| Coordinates | 4104989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H96 B8 N64 Pd6 |
|---|---|
| Calculated formula | C96 H96 B8 N64 Pd6 |
| SMILES | c1c[n]2cn1[B]1(n3cc[n](c3)[Pd]34[n]5ccn(c5)[B]5(n6ccnc6)n6cc[n](c6)[Pd]6([n]7ccn1c7)[n]1ccn(c1)[B]1(n7ccnc7)n7cc[n](c7)[Pd]72[n]2ccn(c2)[B]2(n8cc[n](c8)[Pd]8([n]9ccn1c9)[n]1ccn(c1)[B](n1cc[n]6c1)(n1cc[n](c1)[Pd]1([n]6ccn5c6)[n]5ccn(c5)[B](n5ccnc5)(n5cc[n]3c5)n3cc[n](c3)[Pd]([n]3ccn2c3)([n]2ccn(c2)[B](n2cc[n]4c2)(n2cc[n]7c2)n2cncc2)[n]2ccn(c2)[B](n2cc[n]1c2)(n1cc[n]8c1)n1ccnc1)n1cncc1)n1ccnc1)n1ccnc1 |
| Title of publication | Synthesis and Structure of Chemically Stable Metal-Organic Polyhedra |
| Authors of publication | Zheng Lu; Carolyn B. Knobler; Hiroyasu Furukawa; Bo Wang; Guannan Liu; Omar M. Yaghi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12532 - 12533 |
| a | 19.4691 ± 0.0005 Å |
| b | 19.7241 ± 0.0005 Å |
| c | 23.412 ± 0.0009 Å |
| α | 110.754 ± 0.002° |
| β | 93.66 ± 0.002° |
| γ | 116.557 ± 0.001° |
| Cell volume | 7249.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1845 |
| Weighted residual factors for all reflections included in the refinement | 0.2026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178795 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49. |
4104989.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104989.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104989.cif |
| 30166 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4104989 via cif-deposit CGI script. |
4104989.cif |
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Users of the data should acknowledge the original authors of the
structural data.