Crystallography Open Database

Information card for entry 4072852

Preview

Coordinates	4072852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H51 B2 N2 Na O3
Calculated formula	C32 H51 B2 N2 Na O3
SMILES	[Na]1([C]2(=[B](N(N([B]12c1ccccc1)C(C)C)C(C)C)c1ccccc1)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Alkali-Metal Sandwich Complexes of a 1,2-Diaza-3,5-diborolyl Ligand Featuring η1, η2, η3, and η4Coordination Modes
Authors of publication	Ly, Hanh V.; Forster, Taryn D.; Corrente, Andrea M.; Eisler, Dana J.; Konu, Jari; Parvez, Masood; Roesler, Roland
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	7
Pages of publication	1750
a	17.466 ± 0.004 Å
b	9.3578 ± 0.0019 Å
c	20.269 ± 0.004 Å
α	90°
β	90.48 ± 0.03°
γ	90°
Cell volume	3312.7 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1356
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178617 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/28.	4072852.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072852.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072852.cif
46029	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072852 via cif-deposit CGI script.	4072852.cif