Crystallography Open Database

Information card for entry 4130307

Preview

Coordinates	4130307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H70 N4 O Zn
Calculated formula	C73 H66 N4 O Zn
SMILES	[Zn]12([n]3c(cc(c3=C(c3n1c(/C=C/c1ccccc1)cc3C)c1c(C)cc(cc1C)C)C)/C=C/c1ccccc1)[n]1c(c(cc1/C=C/c1ccccc1)C)=C(c1n2c(cc1C)/C=C/c1ccccc1)c1c(cc(cc1C)C)C.OC
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	11.873 ± 0.005 Å
b	13.492 ± 0.005 Å
c	18.85 ± 0.007 Å
α	94.685 ± 0.006°
β	105.074 ± 0.004°
γ	96.671 ± 0.004°
Cell volume	2876.2 ± 1.9 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.203
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240788 (current)	2019-11-25	cif/ Adding structures of 4130307 via cif-deposit CGI script.	4130307.cif