Crystallography Open Database

Information card for entry 4109438

Preview

Coordinates	4109438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H86 Cl3 N7 Pd
Calculated formula	C76 H86 Cl3 N7 Pd
SMILES	c12=C3c4c5cc(C(=c6ccc(n6)C(=c6ccc(=C(c(n2)cc1c1cccc[n]1[Pd]3(Cl)[n]1c5cccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[nH]6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[nH]4.CC#N.C(CCl)Cl
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	14.106 ± 0.005 Å
b	19.03 ± 0.005 Å
c	48.863 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	13117 ± 6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2219
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71069 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.	4109438.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109438.cif
58212	2012-05-25	cif/ Adding structures of 4109438 via cif-deposit CGI script.	4109438.cif