Crystallography Open Database

Information card for entry 7245585

Preview

Coordinates	7245585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N3 O
Calculated formula	C25 H21 N3 O
SMILES	O=C1/C(C(c2ccccc12)=C(C#N)C#N)=C\C=C\c1ccc(N(CC)CC)cc1
Title of publication	Conjugated donor–acceptor substituted systems involving the 1,3-indandione-derived electron accepting moieties
Authors of publication	Sigalov, Mark; Mazor, Royi; Ellern, Arkady; Larina, Nina; Lokshin, Vladimir; Khodorkovsky, Vladimir
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	43
Pages of publication	27766 - 27774
a	11.991 ± 0.003 Å
b	12.429 ± 0.003 Å
c	14.575 ± 0.003 Å
α	103.172 ± 0.016°
β	107.987 ± 0.018°
γ	93.834 ± 0.019°
Cell volume	1989.5 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
278262 (current)	2022-09-29	cif/ Adding structures of 7245580, 7245581, 7245582, 7245583, 7245584, 7245585 via cif-deposit CGI script.	7245585.cif