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Information card for entry 4500042
Preview
Coordinates | 4500042.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H36 B N O4 |
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Calculated formula | C32 H36 B N O4 |
SMILES | [B]12(Oc3c(cccc3)c3c(O1)cccc3)Oc1c(cccc1)c1c(O2)cccc1.C([N+](CC)(CC)CC)C |
Title of publication | Crystal Structures of Spiroborates Derived from 2,2'-Dihydroxybiphenyl |
Authors of publication | Emilie Voisin; Thierry Maris; James D. Wuest |
Journal of publication | Cryst. Growth & Design |
Year of publication | 2008 |
Journal volume | 8 |
Pages of publication | 308 - 318 |
a | 18.0047 ± 0.0008 Å |
b | 17.8601 ± 0.0008 Å |
c | 18.6114 ± 0.0009 Å |
α | 90° |
β | 115.519 ± 0.002° |
γ | 90° |
Cell volume | 5400.9 ± 0.4 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0557 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.1038 |
Weighted residual factors for all reflections included in the refinement | 0.1087 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179531 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00. |
4500042.cif |
120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500042.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500042.cif |
26780 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500042, 4500043, 4500044, 4500045, 4500046, 4500047, 4500048, 4500049, 4500050, 4500051 via cif-deposit CGI script. |
4500042.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.