Crystallography Open Database

Information card for entry 4331896

Preview

Coordinates	4331896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Al N4 O4
Calculated formula	C52 H44 Al N4 O2
SMILES	[O]1([Al]234(n5c6=C(c7ccc(=C(c8ccc(C(=c9ccc(C(=c5cc6)c5ccccc5)[n]39)c3ccccc3)n28)c2ccccc2)[n]47)c2ccccc2)[O]2CCCC2)CCCC1
Title of publication	Aluminum Tetraphenylporphyrin and Aluminum Phthalocyanine Neutral Radicals
Authors of publication	Cissell, Julie A.; Vaid, Thomas P.; Rheingold, Arnold L.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	6
Pages of publication	2367 - 2369
a	10.0334 ± 0.0019 Å
b	11.262 ± 0.002 Å
c	11.698 ± 0.002 Å
α	99.211 ± 0.003°
β	105.117 ± 0.003°
γ	99.864 ± 0.003°
Cell volume	1227.7 ± 0.4 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 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	0.0689
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331896.cif
97953	2014-01-29	cif/ Adding structures of 4331896 via cif-deposit CGI script.	4331896.cif