Crystallography Open Database

Information card for entry 7007574

Preview

Coordinates	7007574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Cl2 O2 P2 Pd
Calculated formula	C30 H42 Cl2 O2 P2 Pd
SMILES	c1cccc([P]2([Pd](Cl)([P]3(C(CC(=O)CC3(C)C)(C)C)c3ccccc3)Cl)C(CC(=O)CC2(C)C)(C)C)c1
Title of publication	Bulky 4-phosphacyclohexanones: diastereoselective complexations, orthometallations and unprecedented [3.1.1]metallabicycles.
Authors of publication	Doherty, Ruth; Haddow, Mairi F.; Harrison, Zoë A; Orpen, A. Guy; Pringle, Paul G.; Turner, Alex; Wingad, Richard L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	36
Pages of publication	4310 - 4320
a	8.3599 ± 0.0015 Å
b	14.735 ± 0.003 Å
c	12.58 ± 0.002 Å
α	90°
β	96.482 ± 0.004°
γ	90°
Cell volume	1539.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179779 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/75.	7007574.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007574.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007574.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007574.cif