Crystallography Open Database

Information card for entry 7221663

Preview

Coordinates	7221663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N3
Calculated formula	C26 H29 N3
SMILES	N1(c2ccccc2C(c2ccccc12)=C(C#N)C#N)CCCCCCCCCC
Title of publication	Structure-property relationship of donor-acceptor acridones - an optical, electrochemical and computational study.
Authors of publication	Thériault, K D; Radford, C.; Parvez, M.; Heyne, B.; Sutherland, T. C.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	32
Pages of publication	20903 - 20911
a	13.2115 ± 0.0006 Å
b	9.4084 ± 0.0004 Å
c	18.0693 ± 0.0007 Å
α	90°
β	107.007 ± 0.003°
γ	90°
Cell volume	2147.78 ± 0.16 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221663.cif
153289	2015-08-08	cif/ Updating files of 7221662, 7221663 Original log message: Adding full bibliography for 7221662--7221663.cif.	7221663.cif
152578	2015-07-28	cif/ Adding structures of 7221662, 7221663 via cif-deposit CGI script.	7221663.cif