Crystallography Open Database

Information card for entry 1554003

Preview

Coordinates	1554003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 F3 N5 O4 S
Calculated formula	C17 H25 F3 N5 O4 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.[NH+](C)(c1ccc(cc1)C1=NN(C(=O)N([N]1)C(C)C)C(C)C)C
Title of publication	Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.
Authors of publication	Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	43
Pages of publication	10750 - 10760
a	16.865 ± 0.0004 Å
b	13.1791 ± 0.0002 Å
c	19.9462 ± 0.0005 Å
α	90°
β	90.015 ± 0.003°
γ	90°
Cell volume	4433.35 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236412 (current)	2019-11-24	cif/ Adding structures of 1554003 via cif-deposit CGI script.	1554003.cif