Crystallography Open Database

Information card for entry 4085745

Preview

Coordinates	4085745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 N3 O3 Pd S
Calculated formula	C32 H39 N3 O3 Pd S
SMILES	[Pd]12(OS(=O)(=O)c3c(N4C=1N(C=C4)Cc1c(cc(cc1C)C)C)ccc(c3)C(C)(C)C)[N](Cc1c2cccc1)(C)C
Title of publication	Synthesis, Structures, and Norbornene Polymerization Behavior of N-Heterocyclic Carbene-Sulfonate-Ligated Palladacycles
Authors of publication	Li, Minliang; Song, Haibin; Wang, Baiquan
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	10
Pages of publication	1969
a	18.955 ± 0.0016 Å
b	14.3972 ± 0.0008 Å
c	22.61 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6170.2 ± 0.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140190 (current)	2015-07-05	cif/ Updating files of 4085742, 4085743, 4085744, 4085745 Original log message: Adding full bibliography for 4085742--4085745.cif.	4085745.cif
136345	2015-05-13	cif/ Adding structures of 4085742, 4085743, 4085744, 4085745 via cif-deposit CGI script.	4085745.cif