Crystallography Open Database

Information card for entry 1543835

Preview

Coordinates	1543835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H11 F15 N2 O2
Calculated formula	C31 H11 F15 N2 O2
SMILES	O=C(c1c(F)c(F)c(F)c(F)c1F)c1n(c(cc1)C(c1c(F)c(F)c(F)c(F)c1F)c1n(c(cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F)C)C
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	29.637 ± 0.007 Å
b	11.513 ± 0.002 Å
c	36.067 ± 0.007 Å
α	90°
β	116.512 ± 0.015°
γ	90°
Cell volume	11012 ± 4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.1076
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.2329
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543835.cif
184917	2016-08-05	cif/ Adding structures of 1543834, 1543835, 1543836, 1543837, 1543838, 1543839, 1543840 via cif-deposit CGI script.	1543835.cif