Crystallography Open Database

Information card for entry 4515904

Preview

Coordinates	4515904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H45 F6 N4 O4 P
Calculated formula	C41 H45 F6 N4 O4 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O=C1N(C(=O)c2c1cc1C(=O)N(C(=O)c1c2[n+]1ccc(N(C)C)cc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Pyridinium-Functionalized Pyromellitic Diimides with Stabilized Radical Anion States.
Authors of publication	Greenlee, Andrew J.; Ofosu, Charles K.; Xiao, Qifan; Modan, Mohammed M.; Janzen, Daron E.; Cao, Dennis D.
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	240 - 245
a	13.0575 ± 0.0014 Å
b	17.6855 ± 0.0019 Å
c	17.644 ± 0.002 Å
α	90°
β	103.694 ± 0.009°
γ	90°
Cell volume	3958.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225984 (current)	2019-11-10	cif/ Adding structures of 4515904 via cif-deposit CGI script.	4515904.cif