Crystallography Open Database

Information card for entry 1518425

Preview

Coordinates	1518425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H12 F25 Fe N6 O2
Calculated formula	C59 H12 F25 Fe N6 O2
SMILES	[Fe]12345N6C(=O)C=CC6=C(c6[n]1c(cc6)=C(c1[n]2c(cc1)=C(c1n3c(cc1)C(=c1[n]4c(cc1)C(=C1N5C(=O)C=C1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)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	12.2942 ± 0.0011 Å
b	15.4624 ± 0.0015 Å
c	27.665 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5259.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.226
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2841
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1518425.cif
131523	2015-02-08	cif/ Updating files of 1518423, 1518424, 1518425 Original log message: Adding full bibliography for 1518423--1518425.cif.	1518425.cif
128693	2014-12-13	cif/ Adding structures of 1518425 via cif-deposit CGI script.	1518425.cif