Crystallography Open Database

Information card for entry 4331779

Preview

Coordinates	4331779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H84 B5 Li O2 P4 Ti2
Calculated formula	C40 H84 B5 Li O2 P4 Ti2
Title of publication	Titanium(II) and Titanium(III) Tetrahydroborates. Crystal Structures of [Li(Et2O)2][Ti2(BH4)5(PMe2Ph)4], Ti(BH4)3(PMe2Ph)2, and Ti(BH4)3(PEt3)2
Authors of publication	Goedde, Dean M.; Girolami, Gregory S.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	1380 - 1388
a	12.447 ± 0.0005 Å
b	18.171 ± 0.0008 Å
c	24.0671 ± 0.001 Å
α	90°
β	98.038 ± 0.001°
γ	90°
Cell volume	5389.9 ± 0.4 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	7
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	0.2839
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1976
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331779.cif
97883	2014-01-29	cif/ Adding structures of 4331779 via cif-deposit CGI script.	4331779.cif