Crystallography Open Database

Information card for entry 1516046

Preview

Coordinates	1516046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H98 N4 O2 Zn
Calculated formula	C96 H98 N4 O2 Zn
SMILES	c12=C(c3[n]4c(=C(c5n6c(C(=c7ccc8C(=c(cc1)n2[Zn]46([n]78)OC(C)C)c1cc2c4c6c1ccc1c6c6c(ccc(c46)c4c2cccc4)c2c1cccc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.CC(C)O
Title of publication	meso-β Dibenzo[a,g]corannulene-Fused Porphyrins.
Authors of publication	Ota, Kensuke; Tanaka, Takayuki; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2974 - 2977
a	9.7687 ± 0.0011 Å
b	15.6035 ± 0.0015 Å
c	26.497 ± 0.002 Å
α	75.421 ± 0.009°
β	83.382 ± 0.012°
γ	87.1181 ± 0.001°
Cell volume	3881.8 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 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 all reflections	0.0597
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516046.cif
119324	2014-07-05	cif/ Updating files of 1516044, 1516045, 1516046 Original log message: Adding full bibliography for 1516044--1516046.cif.	1516046.cif
113615	2014-05-13	cif/ Adding structures of 1516046 via cif-deposit CGI script.	1516046.cif