Crystallography Open Database

Information card for entry 7711574

Preview

Coordinates	7711574.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	borataphenanthrene Mo(CO)3 complex
Formula	C46 H48 B Cl2 K Mo O9 Si
Calculated formula	C46 H48 B Cl2 K Mo O9 Si
SMILES	[K]12345([O]#C[Mo]6789%10([B]%11(C%10([Si](C)(C)C)[c]8%10cccc[c]7%10[c]79cccc[c]67%11)c6ccccc6)(C#[O])C#[O])[O]6c7ccccc7[O]1CC[O]2CC[O]3c1ccccc1[O]4CC[O]5CC6.ClCCl
Title of publication	Assessing the Donor Ability of Boratabenzene and 9-Borataphenanthrene Anions through Metal Complexes with Carbonyl Ligands
Authors of publication	Rojales, Katherine; Masilamani, Tamizmani; Bartholome, Tyler A.; Martin, Caleb Daniel
Journal of publication	Dalton Transactions
Year of publication	2022
a	14.3574 ± 0.0003 Å
b	32.393 ± 0.0007 Å
c	9.8045 ± 0.0002 Å
α	90°
β	102.31 ± 0.0008°
γ	90°
Cell volume	4455.04 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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
278838 (current)	2022-10-28	cif/ Adding structures of 7711572, 7711573, 7711574, 7711575, 7711576, 7711577, 7711578 via cif-deposit CGI script.	7711574.cif