Crystallography Open Database

Information card for entry 4026828

Preview

Coordinates	4026828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H10 N2
Calculated formula	C24 H10 N2
SMILES	c12ccncc2C#CC#Cc2c(ccnc2)C#Cc2c(cccc2)C#C1
Title of publication	Electronic, Spectroscopic, and Ion-Sensing Properties of a Dehydro[m]pyrido[14]- and [15]annulene Isomer Library
Authors of publication	Paul N. W. Baxter; Abdelaziz Al Ouahabi; Jean-Paul Gisselbrecht; Lydia Brelot; Alexandre Varnek
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	126 - 142
a	20.283 ± 0.0009 Å
b	11.0569 ± 0.0008 Å
c	7.3888 ± 0.0004 Å
α	90°
β	100.988 ± 0.003°
γ	90°
Cell volume	1626.69 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026828.cif
80882	2013-04-11	cif/ Adding structures of 4026828 via cif-deposit CGI script.	4026828.cif