Crystallography Open Database

Information card for entry 4109823

Preview

Coordinates	4109823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H80 N2 P4 Pd2
Calculated formula	C52 H80 N2 P4 Pd2
SMILES	N12[Pd]([P](c3cc(ccc13)C)(C(C)C)C(C)C)([P](c1c2ccc(c1)C)(C(C)C)C(C)C)[Pd]12N(c3c([P]1(C(C)C)C(C)C)cc(cc3)C)c1ccc(cc1[P]2(C(C)C)C(C)C)C
Title of publication	Addition of Ammonia, Water, and Dihydrogen Across a Single Pd-Pd Bond
Authors of publication	Claudia M. Fafard; Debashis Adhikari; Bruce M. Foxman; Daniel J. Mindiola; Oleg V. Ozerov
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10318 - 10319
a	11.2634 ± 0.0005 Å
b	13.24 ± 0.0006 Å
c	16.9092 ± 0.0008 Å
α	83.795 ± 0.002°
β	86.868 ± 0.002°
γ	85.173 ± 0.002°
Cell volume	2495.3 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for all reflections	0.1181
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	0.9786
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
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109823.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109823.cif
58601	2012-05-29	cif/ Adding structures of 4109823 via cif-deposit CGI script.	4109823.cif