Crystallography Open Database

Information card for entry 4340389

Preview

Coordinates	4340389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 B2 Li2 N8 O4
Calculated formula	C42 H66 B2 Li2 N8 O4
SMILES	[B]1(C(C)(C)C)(n2[n]([Li]([n]3n1ccc3)([O]1CCCC1)[O]1CCCC1)ccc2)c1ccc([B]2(C(C)(C)C)n3[n]([Li]([n]4n2ccc4)([O]2CCCC2)[O]2CCCC2)ccc3)cc1
Title of publication	A chloro-bridged dimanganese complex and an oxo-bridged dititanium complex of a ditopic bis(pyrazol-1-yl)borate ligand.
Authors of publication	Bieller, Susanne; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Inorganic chemistry
Year of publication	2005
Journal volume	44
Journal issue	25
Pages of publication	9489 - 9496
a	19.617 ± 0.002 Å
b	16.5862 ± 0.0016 Å
c	27.867 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9067.1 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1971
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	0.846
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
179506 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/03.	4340389.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4340389.cif
119815	2014-07-09	cif/ Adding structures of 4340389 via cif-deposit CGI script.	4340389.cif