Crystallography Open Database

Information card for entry 1513655

Preview

Coordinates	1513655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H32 F30 Ge2 N8 O2
Calculated formula	C80 H32 F30 Ge2 N8 O2
SMILES	[Ge]123(O)[n]4c5C(=c6n1c(=C(c1n2c(cc1)c1n3c(C(=c4cc5)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F.CCCCCC
Title of publication	Germanium(iii) corrole complex: reactivity and mechanistic studies of visible-light promoted N‒H bond activations
Authors of publication	Fang, Huayi; Ling, Zhen; Lang, Ke; Brothers, Penelope J.; de Bruin, Bas; Fu, Xuefeng
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	916
a	13.016 ± 0.004 Å
b	15.843 ± 0.005 Å
c	18.314 ± 0.006 Å
α	102.173 ± 0.004°
β	103.316 ± 0.005°
γ	99.283 ± 0.003°
Cell volume	3503.9 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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.	1513655.cif
105099	2014-03-11	cif/ Adding structures of 1513654, 1513655 via cif-deposit CGI script.	1513655.cif