Crystallography Open Database

Information card for entry 1513654

Preview

Coordinates	1513654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H26 F15 Ge N5 O
Calculated formula	C46 H26 F15 Ge N5 O
SMILES	[Ge]123(ON4C(CCCC4(C)C)(C)C)n4c5ccc4C(=c4[n]3c(cc4)C(=c3n2c(cc3)=C(c2n1c5cc2)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	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	8.9476 ± 0.0018 Å
b	15.748 ± 0.003 Å
c	32.247 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4543.8 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0606
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1513654.cif
105099	2014-03-11	cif/ Adding structures of 1513654, 1513655 via cif-deposit CGI script.	1513654.cif