Crystallography Open Database

Information card for entry 7039468

Preview

Coordinates	7039468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 B9 O3 Ru
Calculated formula	C17 H17 B9 O3 Ru
SMILES	[C]12345[C]678([Ru]9%101([BH]1%112[BH]2%123[BH]346[BH]46%12[BH]%12%112[BH]2%101[BH]179[BH]834[BH]6%1221)(C#[O])(C#[O])C#[O])c1c(c2c5cccc2)cccc1
Title of publication	Further studies of the Enhanced Structural Carborane Effect: tricarbonylruthenium and related derivatives of benzocarborane, dihydrobenzocarborane and biphenylcarborane.
Authors of publication	Powley, Samuel L.; Rosair, Georgina M.; Welch, Alan J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	29
Pages of publication	11742 - 11752
a	10.212 ± 0.001 Å
b	10.3136 ± 0.001 Å
c	10.3514 ± 0.001 Å
α	115.178 ± 0.005°
β	90.018 ± 0.005°
γ	90.089 ± 0.005°
Cell volume	986.65 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0201
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0422
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
185484 (current)	2016-08-07	cif/ Updating files of 7039461, 7039462, 7039463, 7039464, 7039465, 7039466, 7039467, 7039468 Original log message: Adding full bibliography for 7039461--7039468.cif.	7039468.cif
183385	2016-06-11	cif/ Adding structures of 7039461, 7039462, 7039463, 7039464, 7039465, 7039466, 7039467, 7039468 via cif-deposit CGI script.	7039468.cif