Crystallography Open Database

Information card for entry 1546887

Preview

Coordinates	1546887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H74 B2 Fe Ge2 N6
Calculated formula	C56 H74 B2 Fe Ge2 N6
SMILES	[Ge]12([Ge]3(N(c4c(cccc4C)C)B(N3c3c(cccc3C)C)N(C(C)C)C(C)C)C=C2[c]23[Fe]456789%10([cH]2[cH]5[cH]7[cH]36)[cH]2[cH]8[cH]%10[cH]4[cH]92)N(c2c(cccc2C)C)B(N1c1c(cccc1C)C)N(C(C)C)C(C)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	52.0662 ± 0.0004 Å
b	10.3231 ± 0.0002 Å
c	21.2294 ± 0.0004 Å
α	90°
β	112.682 ± 0.003°
γ	90°
Cell volume	10528 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	1546887.cif
199978	2017-08-29	cif/ Adding structures of 1546884, 1546885, 1546886, 1546887, 1546888, 1546889, 1546890, 1546891 via cif-deposit CGI script.	1546887.cif