Crystallography Open Database

Information card for entry 1543834

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Coordinates	1543834.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-porphyrin
Chemical name	21,22-Dimethyl-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin
Formula	C46 H14 F20 N4
Calculated formula	C46 H14 F20 N4
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	20.2347 ± 0.001 Å
b	20.2347 ± 0.001 Å
c	9.6664 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3957.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.8 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.	1543834.cif