Crystallography Open Database

Information card for entry 4063341

Preview

Coordinates	4063341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H55 Ba N3 O
Calculated formula	C43 H55 Ba N3 O
SMILES	[Ba]12(N(c3c(C(C)C)cccc3C(C)C)C(=C)c3[n]2c(ccc3)C(=C)N1c1c(C(C)C)cccc1C(C)C)[O]1CCCC1.c1ccccc1
Title of publication	Dearomatization and C–H Deprotonation with Heavier Group 2 Alkyls: Does Size Matter?
Authors of publication	Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Kḧon
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	19
Pages of publication	4203 - 4206
a	28.7452 ± 0.0003 Å
b	28.7452 ± 0.0003 Å
c	28.7452 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	23751.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1947
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4063341.html