Crystallography Open Database

Information card for entry 7152248

Preview

Coordinates	7152248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H34 Br8 F4 N4
Calculated formula	C76 H34 Br8 F4 N4
SMILES	Brc1cc2cc3c(c4=C(c5[nH]c(c6c5cc5c(c6)cc(Br)c(Br)c5)C(=c5nc(c6c5cc5c(c6)cc(Br)c(Br)c5)C(=c5[nH]c(=C(c3n4)c3ccc(F)cc3)c3c5cc4c(c3)cc(Br)c(Br)c4)c3ccc(F)cc3)c3ccc(F)cc3)c3ccc(F)cc3)cc2cc1Br
Title of publication	Novel syntheses and properties of meso-tetraaryl-octabromo-tetranaphtho[2,3]porphyrins (Ar(4)Br(8)TNPs).
Authors of publication	Jiang, Xiu-Zhao; Cai, Chen-Xin; Liu, Jin-Tao; Uno, Hidemitsu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	15
Pages of publication	3110 - 3115
a	10.0612 ± 0.001 Å
b	18.1279 ± 0.0019 Å
c	17.8048 ± 0.0018 Å
α	90°
β	98.285 ± 0.003°
γ	90°
Cell volume	3213.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152248.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152248.cif
52206	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7152248 via cif-deposit CGI script.	7152248.cif