Crystallography Open Database

Information card for entry 4109437

Preview

Coordinates	4109437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H81 Cl3 Cu N6 O Pd
Calculated formula	C74 H81 Cl3 Cu N6 O Pd
SMILES	c12=C3c4c5cc6=C(c7ccc8C(=c9ccc%10C(=c(cc1c1cccc[n]1[Pd]3(Cl)[n]1c5cccc1)n2[Cu]([n]9%10)(n78)[n]46)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.C(CCl)Cl.O
Title of publication	Porphyrin Pincer Complexes: Peripherally Cyclometalated Porphyrins and Their Catalytic Activities Controlled by Central Metals
Authors of publication	Shigeru Yamaguchi; Taisuke Katoh; Hiroshi Shinokubo; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6392 - 6393
a	19.161 ± 0.003 Å
b	13.9554 ± 0.0018 Å
c	49.017 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	13107 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.1061
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2175
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178840 (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 4/10/94.	4109437.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109437.cif
58211	2012-05-25	cif/ Adding structures of 4109437 via cif-deposit CGI script.	4109437.cif