Crystallography Open Database

Information card for entry 7248127

Preview

Coordinates	7248127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl N2 O
Calculated formula	C13 H13 Cl N2 O
SMILES	[Cl-].O.[nH+]1c2c(c(N)c3ccccc13)cccc2
Title of publication	Influence of N-protonation on electronic properties of acridine derivatives by quantum crystallography
Authors of publication	Pawlędzio, Sylwia; Ziemniak, Marcin; Trzybiński, Damian; Arhangelskis, Mihails; Makal, Anna; Woźniak, Krzysztof
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	8
Pages of publication	5340 - 5350
a	7.788 ± 0.0005 Å
b	8.7699 ± 0.0005 Å
c	9.7291 ± 0.0006 Å
α	111.057 ± 0.002°
β	96.558 ± 0.002°
γ	104.436 ± 0.002°
Cell volume	585.08 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0387
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
289799 (current)	2024-02-13	cif/ Adding structures of 7248127, 7248128, 7248129, 7248130 via cif-deposit CGI script.	7248127.cif