Crystallography Open Database

Information card for entry 7245582

Preview

Coordinates	7245582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H21 N5
Calculated formula	C28 H21 N5
SMILES	N#CC(=C1C(C(=C(C#N)C#N)c2ccccc12)=C/C=C/c1ccc(N(CC)CC)cc1)C#N
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	8.19 ± 0.004 Å
b	11.379 ± 0.005 Å
c	12.636 ± 0.006 Å
α	104.04 ± 0.04°
β	91.86 ± 0.04°
γ	97.94 ± 0.04°
Cell volume	1128.8 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.2512
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	7245582.cif