Crystallography Open Database

Information card for entry 4106598

Preview

Coordinates	4106598.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gross-33 (Jenny)
Formula	C47.5 H15 Al Cl F15 I4 N6
Calculated formula	C49.5 H20 Al F15 I4 N6
Title of publication	Iodinated Aluminum(III) Corroles with Long-Lived Triplet Excited States
Authors of publication	Jenya Vestfrid; Mark Botoshansky; Joshua H. Palmer; Alec C. Durrell; Harry B. Gray; Zeev Gross
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12899 - 12901
a	17.112 ± 0.003 Å
b	23.856 ± 0.005 Å
c	27.445 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	11204 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.2003
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106598.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106598.cif
53400	2012-04-19	cif/ Adding structures of 4106598 via cif-deposit CGI script.	4106598.cif