Crystallography Open Database

Information card for entry 4104762

Preview

Coordinates	4104762.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triindeno[1,2,3-bc:1',2',3'-ef:1'',2'',3''-hi]corannulene
Formula	C38.25 H16 S0.5
Calculated formula	C38.25 H16 S0.5
Title of publication	Aromatic π-Systems More Curved Than C60. The Complete Family of All Indenocorannulenes Synthesized by Iterative Microwave-Assisted Intramolecular Arylations
Authors of publication	Brian D. Steinberg; Edward A. Jackson; Alexander S. Filatov; Atsushi Wakamiya; Marina A. Petrukhina; Lawrence T. Scott
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10537 - 10545
a	25.578 ± 0.004 Å
b	4.0865 ± 0.0006 Å
c	42.62 ± 0.007 Å
α	90°
β	101.367 ± 0.003°
γ	90°
Cell volume	4367.5 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1834
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4104762.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104762.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104762.cif
29792	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104762 via cif-deposit CGI script.	4104762.cif