Crystallography Open Database

Information card for entry 1518423

Preview

Coordinates	1518423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H17 F25 N6
Calculated formula	C59 H17 F25 N6
SMILES	Fc1c(C2c3[nH]c(C(c4[nH]c(C(=c5[nH]c(=C(c6nc=2cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)(c2nc(cc2)=C(c2[nH]ccc2)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c(F)c(F)c1F
Title of publication	Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles.
Authors of publication	Zhang, Kai; Wei, Pingchun; Li, Xin; Ågren, Hans; Xie, Yongshu
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6354 - 6357
a	14.3298 ± 0.0013 Å
b	15.1659 ± 0.0017 Å
c	17.3878 ± 0.0016 Å
α	100.804 ± 0.001°
β	113.243 ± 0.002°
γ	106.844 ± 0.001°
Cell volume	3121.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.14
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2058
Weighted residual factors for all reflections included in the refinement	0.2439
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518423.cif
131523	2015-02-08	cif/ Updating files of 1518423, 1518424, 1518425 Original log message: Adding full bibliography for 1518423--1518425.cif.	1518423.cif
128691	2014-12-13	cif/ Adding structures of 1518423 via cif-deposit CGI script.	1518423.cif