Crystallography Open Database

Information card for entry 1546886

Preview

Coordinates	1546886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H92 B2 Fe Ge2 N6
Calculated formula	C62 H78 B2 Fe Ge2 N6
SMILES	[Ge]12([Ge]3(N(c4c(cccc4C)C)B(N3c3c(C)cccc3C)N(C(C)C)C(C)C)C(=C1[c]13[cH]4[Fe]56789%101([cH]1[cH]%10[cH]8[cH]7[cH]51)[cH]4[cH]6[cH]39)c1ccccc1)N(B(N2c1c(cccc1C)C)N(C(C)C)C(C)C)c1c(cccc1C)C
Title of publication	Facile activation of alkynes with a boraguanidinato-stabilized germylene: a combined experimental and theoretical study
Authors of publication	Böserle, Jiří; Zhigulin, Grigory; Štěpnička, Petr; Horký, Filip; Erben, Milan; Jambor, Roman; R°užička, Aleš; Ketkov, Sergey; Dostál, Libor
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	36
Pages of publication	12339 - 12353
a	10.759 ± 0.0008 Å
b	14.972 ± 0.0014 Å
c	21.213 ± 0.002 Å
α	75.454 ± 0.009°
β	78.047 ± 0.008°
γ	85.108 ± 0.007°
Cell volume	3233.8 ± 0.5 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.1123
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1741
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546886.cif
199978	2017-08-29	cif/ Adding structures of 1546884, 1546885, 1546886, 1546887, 1546888, 1546889, 1546890, 1546891 via cif-deposit CGI script.	1546886.cif