Crystallography Open Database

Information card for entry 4321166

Preview

Coordinates	4321166.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4a
Formula	C61 H70 B2 F8 O3 P4 Pd
Calculated formula	C61 H70 B2 F8 O3 P4 Pd
SMILES	[B](F)(F)(F)[F-].[C@H]12C(=C([C@@H]3[P@@]1(c1ccccc1)[Pd]1([P@]4([C@H]5[C@H](C[C@@H]4C(=C5C)C)[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[P]([C@H]2C3)(c1ccccc1)c1ccccc1)C)C.O=C(C)C.CC(=O)C.[B](F)(F)(F)[F-].O=C(C)C.[B](F)(F)(F)[F-].[C@@H]12C(=C([C@H]3[P@]1(c1ccccc1)[Pd]1([P@@]4([C@@H]5[C@@H](C[C@H]4C(=C5C)C)[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[P]([C@@H]2C3)(c1ccccc1)c1ccccc1)C)C.O=C(C)C.CC(=O)C.[B](F)(F)(F)[F-].O=C(C)C
Title of publication	Cooperative Diastereoselectivity of Palladium- and Platinum-Promoted Intramolecular [4+2] Diels-Alder Cycloaddition Reactions of 3,4-Dimethyl-1-phenylphosphole
Authors of publication	Kent D. Redwine; William L. Wilson; Donald G. Moses; Vincent J. Catalano; John H. Nelson
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3392 - 3402
a	12.0801 ± 0.0009 Å
b	26.66 ± 0.002 Å
c	19.2852 ± 0.0012 Å
α	90°
β	95.341 ± 0.007°
γ	90°
Cell volume	6183.9 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.066
Weighted residual factors for all reflections	0.1958
Weighted residual factors for significantly intense reflections	0.1579
Goodness-of-fit parameter for all reflections	1.085
Goodness-of-fit parameter for significantly intense reflections	1.155
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179314 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11.	4321166.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321166.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321166.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321166.cif
18515	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321166 via cif-deposit CGI script.	4321166.cif