Crystallography Open Database

Information card for entry 4029760

Preview

Coordinates	4029760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 I N3 O3 Pd
Calculated formula	C27 H28 I N3 O3 Pd
SMILES	[Pd]12(I)(=C3N(c4ccccc4N3c3cccc(OC)c3c3c(NC(=O)C)cccc3OC)C)[CH2]=[CH]1C2
Title of publication	Synthesis of chiral mono(N-heterocyclic carbene) palladium and gold complexes with a 1,1'-biphenyl scaffold and their applications in catalysis.
Authors of publication	Liu, Lian-Jun; Wang, Feijun; Wang, Wenfeng; Zhao, Mei-Xin; Shi, Min
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	555 - 564
a	9.8872 ± 0.0008 Å
b	16.8643 ± 0.0014 Å
c	16.8744 ± 0.0015 Å
α	90°
β	100.713 ± 0.002°
γ	90°
Cell volume	2764.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.078
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
178476 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029760.cif
120282	2014-07-14	cif/ Adding structures of 4029760 via cif-deposit CGI script.	4029760.cif