Crystallography Open Database

Information card for entry 7027729

Preview

Coordinates	7027729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H65 B2 Ba O13
Calculated formula	C56 H60 B2 Ba O12
SMILES	[Ba]1234([O](c5ccccc5)[B]([O]1c1ccccc1)(Oc1ccccc1)Oc1ccccc1)([O](c1ccccc1)[B]([O]2c1ccccc1)(Oc1ccccc1)Oc1ccccc1)([O](CC[O]3C)C)[O](CC[O]4C)C
Title of publication	Tetraphenoxoborate complexes of barium: crystal structures of the metalloborates [Ba(thf )4{B(OPh)4}2] and [Ba(dme)2{B(OPh)4}2] †
Authors of publication	Errington, R. John; Tombul, Mustafa; Walker, Gary L. P.; Clegg, William; Heath, Sarah L.; Horsburgh, Lynne
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	20
Pages of publication	3533
a	11.2348 ± 0.0006 Å
b	20.0431 ± 0.0011 Å
c	25.0246 ± 0.0013 Å
α	90°
β	90.881 ± 0.002°
γ	90°
Cell volume	5634.4 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
179983 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77.	7027729.cif
95689	2014-01-28	cif/ Adding structures of 7027728, 7027729 via cif-deposit CGI script.	7027729.cif