Crystallography Open Database

Information card for entry 4340387

Preview

Coordinates	4340387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H74 B2 Cl4 N14 Ti2
Calculated formula	C40 H74 B2 Cl4 N14 Ti2
SMILES	[B]1(C(C)(C)C)(c2ccc([B]3(C(C)(C)C)n4ccc[n]4[Ti]([n]4cccn34)(N(C)C)(N(C)C)N(C)C)cc2)n2ccc[n]2[Ti]([n]2cccn12)(N(C)C)(N(C)C)N(C)C.C(Cl)Cl.C(Cl)Cl
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	8.9956 ± 0.0015 Å
b	17.041 ± 0.002 Å
c	19.519 ± 0.004 Å
α	90°
β	93.376 ± 0.015°
γ	90°
Cell volume	2987 ± 0.9 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	0.2526
Residual factor for significantly intense reflections	0.1795
Weighted residual factors for significantly intense reflections	0.4494
Weighted residual factors for all reflections included in the refinement	0.483
Goodness-of-fit parameter for all reflections included in the refinement	1.458
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.	4340387.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4340387.cif
119813	2014-07-09	cif/ Adding structures of 4340387 via cif-deposit CGI script.	4340387.cif