Crystallography Open Database

Information card for entry 4026829

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Structure parameters

Formula	C24 H10 N2
Calculated formula	C24 H10 N2
SMILES	c12c(cccn2)C#CC#Cc2cccnc2C#Cc2ccccc2C#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	7.9834 ± 0.0004 Å
b	19.6905 ± 0.0008 Å
c	11.172 ± 0.0004 Å
α	90°
β	113.113 ± 0.003°
γ	90°
Cell volume	1615.24 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026829.cif
178447	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.	4026829.cif
80883	2013-04-11	cif/ Adding structures of 4026829 via cif-deposit CGI script.	4026829.cif