Crystallography Open Database

Information card for entry 4349482

Preview

Coordinates	4349482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H104 Cl8 Lu N16 O8
Calculated formula	C104 H104 Cl8 Lu N16 O8
SMILES	c12=Nc3n4[Lu]56789([n]2c(c2c1c(ccc2OCCCCC)OCCCCC)N=c1n5c(=Nc2[n]9c(=Nc4c4c3cc(c(c4)Cl)Cl)c3c(OCCCCC)ccc(OCCCCC)c23)c2c1cc(c(c2)Cl)Cl)n1c2=Nc3c4c(ccc(c4c(=Nc4n8c(N=c5[n]6c(N=c1c1c2cc(c(c1)Cl)Cl)c1c(OCCCCC)ccc(OCCCCC)c51)c1c4cc(c(c1)Cl)Cl)[n]73)OCCCCC)OCCCCC
Title of publication	ABAB-type phthalocyanines simultaneously bearing electron donating and electron accepting groups. Synthesis, spectroscopy, and structure
Authors of publication	Cao, Wei; Wang, Kang; Ledoux-Rak, Isabelle; Jiang, Jianzhuang
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	9
Pages of publication	1146
a	36.9471 ± 0.0004 Å
b	18.5389 ± 0.0002 Å
c	14.4165 ± 0.0002 Å
α	90°
β	97.532 ± 0.001°
γ	90°
Cell volume	9789.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234811 (current)	2019-11-23	cif/ Adding structures of 4349482, 4349483 via cif-deposit CGI script.	4349482.cif