Crystallography Open Database

Information card for entry 4084459

Preview

Coordinates	4084459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H45 N P2 Pd
Calculated formula	C32 H45 N P2 Pd
SMILES	[Pd]12([P](c3c(C2c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C)Nc1ccc(cc1)C
Title of publication	Synthesis and Reactivity of a Nucleophilic Palladium(II) Carbene
Authors of publication	Comanescu, Cezar C.; Iluc, Vlad M.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	6059
a	10.6205 ± 0.0012 Å
b	13.0337 ± 0.0014 Å
c	21.568 ± 0.002 Å
α	90°
β	96.867 ± 0.002°
γ	90°
Cell volume	2964.1 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0242
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0502
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178733 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/44.	4084459.cif
127191	2014-11-12	cif/ Updating files of 4084454, 4084455, 4084456, 4084457, 4084458, 4084459 Original log message: Adding full bibliography for 4084454--4084459.cif.	4084459.cif
125109	2014-10-08	cif/ Adding structures of 4084454, 4084455, 4084456, 4084457, 4084458, 4084459 via cif-deposit CGI script.	4084459.cif