Crystallography Open Database

Information card for entry 1506590

Preview

Coordinates	1506590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H53 Cl O4 P2 Pd Si2
Calculated formula	C53 H53 Cl O4 P2 Pd Si2
SMILES	[Pd]123([P](c4c(c5c(c([Si](C)(C)C)c4)cccc5)c4c5ccccc5c([Si](C)(C)C)cc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[CH]2C3.Cl(=O)(=O)(=O)[O-]
Title of publication	Applications of 4,4'-(Me3Si)2-BINAP in transition-metal-catalyzed asymmetric carbon-carbon bond-forming reactions.
Authors of publication	Ogasawara, Masamichi; Ngo, Helen L.; Sakamoto, Takeshi; Takahashi, Tamotsu; Lin, Wenbin
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	14
Pages of publication	2881 - 2884
a	15.6736 ± 0.0016 Å
b	11.2374 ± 0.0011 Å
c	28.466 ± 0.003 Å
α	90°
β	103.342 ± 0.002°
γ	90°
Cell volume	4878.4 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1299
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1506590.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506590.cif
50428	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506590 via cif-deposit CGI script.	1506590.cif