Crystallography Open Database

Information card for entry 7221662

Preview

Coordinates	7221662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 N O
Calculated formula	C23 H29 N O
SMILES	O=C1c2c(N(c3c1cccc3)CCCCCCCCCC)cccc2
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	12.8075 ± 0.0005 Å
b	9.6355 ± 0.0003 Å
c	15.8732 ± 0.0007 Å
α	90°
β	96.659 ± 0.0018°
γ	90°
Cell volume	1945.64 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7221662.cif
153289	2015-08-08	cif/ Updating files of 7221662, 7221663 Original log message: Adding full bibliography for 7221662--7221663.cif.	7221662.cif
152578	2015-07-28	cif/ Adding structures of 7221662, 7221663 via cif-deposit CGI script.	7221662.cif