Crystallography Open Database

Information card for entry 7249078

Preview

Coordinates	7249078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 N6 O3
Calculated formula	C18 H28 N6 O3
Title of publication	Anion-π interaction with alkenes: persistent complexes <i>vs.</i> irreversible reactions of anions with tetracyanoethylene.
Authors of publication	Odubo, Favour E.; Muthuramesh, Snehashree; Zeller, Matthias; Rosokha, Sergiy V.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	31
Pages of publication	21030 - 21039
a	10.4139 ± 0.0004 Å
b	10.7266 ± 0.0004 Å
c	10.91 ± 0.0004 Å
α	80.179 ± 0.002°
β	84.466 ± 0.002°
γ	61.796 ± 0.002°
Cell volume	1058.1 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0813
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296709 (current)	2024-12-06	cif/ Updating files of 7249077, 7249078, 7249079, 7249080, 7249081, 7249082 Original log message: Adding full bibliography for 7249077--7249082.cif.	7249078.cif
293503	2024-07-23	cif/ Adding structures of 7249077, 7249078, 7249079, 7249080, 7249081, 7249082 via cif-deposit CGI script.	7249078.cif