Crystallography Open Database

Information card for entry 1543837

Preview

Coordinates	1543837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H11 F15 N2 O2
Calculated formula	C31 H11 F15 N2 O2
SMILES	c1(c(c(c(c(c1F)F)F)F)F)C(=O)c1cn(c(c1)C(c1c(c(c(c(c1F)F)F)F)F)c1cc(cn1C)C(=O)c1c(c(c(c(c1F)F)F)F)F)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	10.44 ± 0.002 Å
b	21.459 ± 0.004 Å
c	13.031 ± 0.002 Å
α	90°
β	107.973 ± 0.003°
γ	90°
Cell volume	2776.9 ± 0.9 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
184917 (current)	2016-08-05	cif/ Adding structures of 1543834, 1543835, 1543836, 1543837, 1543838, 1543839, 1543840 via cif-deposit CGI script.	1543837.cif