Crystallography Open Database

Information card for entry 4130306

Preview

Structure parameters

Formula	C67 H72 Cl2 N4 O4 Zn
Calculated formula	C67 H72 Cl2 N4 O4 Zn
SMILES	[Zn]12([n]3c(cc(C)c3=C(c3n1c(cc3C)C)c1c(C)cc(cc1C)C)C)[n]1c(=C(c3n2c(cc3C)/C=C/C=C/c2c(OC)cc(OC)cc2)c2c(cc(cc2C)C)C)c(cc1/C=C/C=C/c1ccc(OC)cc1OC)C.ClCCl
Title of publication	Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo-Stokes Shift.
Authors of publication	Sakamoto, Ryota; Iwashima, Toshiki; Kögel, Julius F; Kusaka, Shinpei; Tsuchiya, Mizuho; Kitagawa, Yasutaka; Nishihara, Hiroshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	17
Pages of publication	5666 - 5677
a	14.397 ± 0.004 Å
b	14.582 ± 0.004 Å
c	14.95 ± 0.004 Å
α	77.601 ± 0.009°
β	71.245 ± 0.009°
γ	79.726 ± 0.009°
Cell volume	2882.2 ± 1.4 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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 significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130306.cif
240787	2019-11-25	cif/ Adding structures of 4130306 via cif-deposit CGI script.	4130306.cif