Crystallography Open Database

Information card for entry 4109436

Preview

Coordinates	4109436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H90 Cl2 N6 O2 Zn
Calculated formula	C76 H90 Cl2 N6 O2 Zn
SMILES	c12=Cc3c(cc4C(=c5ccc6C(=c7ccc8=C(c(cc1c1ccccn1)[n]2[Zn](n34)(n78)([n]56)[OH]C)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)c1ccccn1.OC.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	9.3663 ± 0.0009 Å
b	16.4724 ± 0.0015 Å
c	23.583 ± 0.002 Å
α	107.988 ± 0.001°
β	93.323 ± 0.002°
γ	100.872 ± 0.001°
Cell volume	3372.1 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4109436.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109436.cif
58210	2012-05-25	cif/ Adding structures of 4109436 via cif-deposit CGI script.	4109436.cif