Crystallography Open Database

Information card for entry 7027212

Preview

Coordinates	7027212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 N2 O4 P2 Pd
Calculated formula	C38 H34 N2 O4 P2 Pd
SMILES	[Pd]([P](c1ncccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ncccc1)(OC(=O)C)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	9.4901 ± 0.0019 Å
b	10.4479 ± 0.0016 Å
c	18.623 ± 0.0013 Å
α	74.544 ± 0.009°
β	79.718 ± 0.006°
γ	80.364 ± 0.009°
Cell volume	1737.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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.	7027212.cif
95159	2014-01-28	cif/ Adding structures of 7027212, 7027213, 7027214 via cif-deposit CGI script.	7027212.cif