Crystallography Open Database

Information card for entry 1543838

Preview

Coordinates	1543838.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,10,15-Tris(pentafluorophenyl)-21,22-dimethylcorrole
Formula	C39 H15 F15 N4
Calculated formula	C39 H15 F15 N4
SMILES	Fc1c(F)c(F)c(F)c(C2=c3n(c(=C(c4nc(=C(c5c(F)c(F)c(F)c(F)c5F)c5n(C)c(c6[nH]c2cc6)cc5)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)C)c1F
Title of publication	Doubly N-Methylated Porphyrinoids.
Authors of publication	Naito, Wakana; Yasuda, Nobuhiro; Morimoto, Tatsuki; Shigeta, Yasuteru; Takaya, Hikaru; Hisaki, Ichiro; Maeda, Hiromitsu
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	3006 - 3009
a	29.84 ± 0.03 Å
b	85.63 ± 0.07 Å
c	5.44 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	13900 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1793
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	0.736
Diffraction radiation wavelength	0.78203 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
184917 (current)	2016-08-05	cif/ Adding structures of 1543834, 1543835, 1543836, 1543837, 1543838, 1543839, 1543840 via cif-deposit CGI script.	1543838.cif