Crystallography Open Database

Information card for entry 1546885

Preview

Coordinates	1546885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H82 B2 Ge2 N6
Calculated formula	C56 H82 B2 Ge2 N6
SMILES	[Ge]12([Ge]3(N(c4c(cccc4C)C)B(N3c3c(cccc3C)C)N(C(C)C)C(C)C)C(=C2C(C)(C)C)C#CC(C)(C)C)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	11.1579 ± 0.0007 Å
b	19.2531 ± 0.0019 Å
c	27.69 ± 0.002 Å
α	90°
β	110.45 ± 0.006°
γ	90°
Cell volume	5573.6 ± 0.8 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1546885.cif
199978	2017-08-29	cif/ Adding structures of 1546884, 1546885, 1546886, 1546887, 1546888, 1546889, 1546890, 1546891 via cif-deposit CGI script.	1546885.cif