Crystallography Open Database

Information card for entry 7027213

Preview

Coordinates	7027213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl N2 O2 P2 Pd
Calculated formula	C36 H31 Cl N2 O2 P2 Pd
SMILES	[Pd](Cl)([P](c1ncccc1)(c1ccccc1)c1ccccc1)([P](c1ncccc1)(c1ccccc1)c1ccccc1)C(=O)OC
Title of publication	Comments on the catalytic alkoxycarbonylation of alkynes
Authors of publication	Dervisi, Athanasia; Edwards, Peter G.; Newman, Paul D.; Tooze, Robert P.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	7
Pages of publication	1113
a	18.084 ± 0.009 Å
b	15.609 ± 0.008 Å
c	24.354 ± 0.002 Å
α	90°
β	110.63 ± 0.01°
γ	90°
Cell volume	6434 ± 5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0634
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	0.862
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179978 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/72.	7027213.cif
95159	2014-01-28	cif/ Adding structures of 7027212, 7027213, 7027214 via cif-deposit CGI script.	7027213.cif