Crystallography Open Database

Information card for entry 1508354

Preview

Coordinates	1508354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H56 Cl4 N2 P2 Pd2
Calculated formula	C43 H56 Cl4 N2 P2 Pd2
SMILES	[Pd]1(Cl)([P@]2([P@@]([Pd]3(Cl)[N](C)(C)[C@@H](C)c4cc5ccccc5cc34)(C(C)(C)C)c3ccccc23)C(C)(C)C)[N](C)(C)[C@@H](C)c2cc3ccccc3cc12.ClCCl
Title of publication	Synthesis, Reactivity, and Resolution of a C(2)-Symmetric, P-Stereogenic Benzodiphosphetane, a Building Block for Chiral Bis(phosphines).
Authors of publication	Reynolds, Samantha C.; Hughes, Russell P.; Glueck, David S.; Rheingold, Arnold L.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4238 - 4241
a	9.401 ± 0.0016 Å
b	20.75 ± 0.004 Å
c	22.696 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4427.3 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508354.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508354.cif
66335	2012-09-09	cif/ Adding structures of 1508354 via cif-deposit CGI script.	1508354.cif