Crystallography Open Database

Information card for entry 7228101

Preview

Coordinates	7228101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O2
Calculated formula	C22 H22 N2 O2
SMILES	C1(=CC(C([O-])=CC1=O)=[NH+][C@H](C)c1ccccc1)N[C@H](C)c1ccccc1
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	12.666 ± 0.002 Å
b	13.2 ± 0.003 Å
c	13.728 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2295.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2113
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.2355
Weighted residual factors for all reflections included in the refinement	0.2808
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
195652 (current)	2017-04-21	cif/ Adding structures of 7228100, 7228101, 7228102, 7228103, 7228104, 7228105, 7228106, 7228107, 7228108 via cif-deposit CGI script.	7228101.cif