Crystallography Open Database

Information card for entry 7228107

Preview

Coordinates	7228107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O2
Calculated formula	C22 H22 N2 O2
SMILES	C1=C(C([O-])=CC(=O)C1=[NH+]Cc1ccc(cc1)C)NCc1ccc(cc1)C
Title of publication	Changes in molecular film metallicity with minor modifications of the constitutive quinonoid zwitterions
Authors of publication	Routaboul, Lucie; Tanabe, Iori; Santana, Juan Colon; Yuan, Minghui; Ghisolfi, Alessio; Garcia, William Serrano; Dowben, Peter A.; Doudin, Bernard; Braunstein, Pierre
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	35
Pages of publication	21906
a	4.7968 ± 0.0008 Å
b	12.304 ± 0.002 Å
c	16.302 ± 0.002 Å
α	101.238 ± 0.008°
β	95.761 ± 0.008°
γ	95.785 ± 0.013°
Cell volume	931.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1349
Residual factor for significantly intense reflections	0.1053
Weighted residual factors for significantly intense reflections	0.2521
Weighted residual factors for all reflections included in the refinement	0.2991
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195652 (current)	2017-04-21	cif/ Adding structures of 7228100, 7228101, 7228102, 7228103, 7228104, 7228105, 7228106, 7228107, 7228108 via cif-deposit CGI script.	7228107.cif