Crystallography Open Database

Information card for entry 7055145

Preview

Coordinates	7055145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Mo O3
Calculated formula	C16 H14 Mo O3
SMILES	[Mo]123456([cH]7[c]81cccc[c]28[c]6([cH]37)C(=O)C)(C#[O])([CH2]=[CH]4C5)C#[O]
Title of publication	Novel indenyl ligands bearing electron-withdrawing functional groups
Authors of publication	Honzíčková, Iva; Vinklárek, Jaromír; Romão, Carlos C.; Růžičková, Zdeňka; Honzíček, Jan
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	1
Pages of publication	245
a	7.721 ± 0.0006 Å
b	15.632 ± 0.0012 Å
c	23.2461 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2805.7 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
176134 (current)	2016-02-05	cif/ Updating files of 7055144, 7055145, 7055146, 7055147, 7055148, 7055149 Original log message: Adding full bibliography for 7055144--7055149.cif.	7055145.cif
169787	2015-10-28	cif/ Adding structures of 7055144, 7055145, 7055146, 7055147, 7055148, 7055149 via cif-deposit CGI script.	7055145.cif