Crystallography Open Database

Information card for entry 4321163

Preview

Coordinates	4321163.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2a
Formula	C34 H44 B2 F8 N2 O2 P2 Pd
Calculated formula	C34 H44 B2 F8 N2 O2 P2 Pd
SMILES	[B](F)(F)(F)[F-].[C@H]12[C@@H]3C[C@H](C(=C1C)C)[P@@]2(c1ccccc1)[Pd]1([O]=C3N(C)C)[O]=C([C@@H]2[C@H]3C(=C([C@@H](C2)[P@@]13c1ccccc1)C)C)N(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[C@@H]12[C@H]3C[C@@H](C(=C1C)C)[P@]2(c1ccccc1)[Pd]1([O]=C3N(C)C)[O]=C([C@H]2[C@@H]3C(=C([C@H](C2)[P@]13c1ccccc1)C)C)N(C)C.[B](F)(F)(F)[F-]
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	17.973 ± 0.0011 Å
b	10.6282 ± 0.0007 Å
c	19.7413 ± 0.0015 Å
α	90°
β	97.789 ± 0.005°
γ	90°
Cell volume	3736.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
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	0.0628
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections	0.1236
Weighted residual factors for significantly intense reflections	0.1122
Goodness-of-fit parameter for all reflections	1.038
Goodness-of-fit parameter for significantly intense reflections	1.075
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.	4321163.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.	4321163.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321163.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321163.cif
18512	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321163 via cif-deposit CGI script.	4321163.cif