Crystallography Open Database

Information card for entry 7113813

Preview

Coordinates	7113813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H40 N2
Calculated formula	C70 H40 N2
SMILES	C1(=C(C#CC#CC(=C(C#Cc2ccccc2)C#Cc2ccccc2)C#CC#CC(=C(C#Cc2ccccc2)C#Cc2ccccc2)C#CC#C1)C#Cc1ccc(cc1)N(C)C)C#Cc1ccc(cc1)N(C)C
Title of publication	Donor-substituted peralkynylated "radiaannulenes": novel all-carbon macrocycles with an intense intramolecular charge-transfer
Authors of publication	Mitzel, Frieder; Boudon, Corinne; Gisselbrecht, Jean-Paul; Seiler, Paul; Gross, Maurice; Diederich, François
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	14
Pages of publication	1634 - 1635
a	13.6643 ± 0.0005 Å
b	14.0449 ± 0.0006 Å
c	15.9105 ± 0.0008 Å
α	66.12 ± 0.01°
β	68.03 ± 0.01°
γ	83.06 ± 0.01°
Cell volume	2587.6 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7103767
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210657 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103767, 7113813. Marking entry 7113813 as a duplicate of entry 7103767.	7113813.cif
180252	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38.	7113813.cif
115286	2014-06-02	cif/ Adding structures of 7113813 via cif-deposit CGI script.	7113813.cif