Crystallography Open Database

Information card for entry 1517097

Preview

Coordinates	1517097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Mo O5
Calculated formula	C13 H14 Mo O5
SMILES	[Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])(C#[O])C(C(=O)OCC)C
Title of publication	Cyclopentadienyl molybdenum alkyl ester complexes as catalyst precursors for olefin epoxidation
Authors of publication	Grover, Nidhi; Pöthig, Alexander; Kühn, Fritz E.
Journal of publication	Catal. Sci. Technol.
Year of publication	2014
Journal volume	4
Journal issue	12
Pages of publication	4219
a	10.3022 ± 0.0008 Å
b	11.1065 ± 0.0009 Å
c	23.6758 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2709 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.032
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517097.cif
128210	2014-12-06	cif/ Updating files of 1517096, 1517097, 1517098 Original log message: Adding full bibliography for 1517096--1517098.cif.	1517097.cif
120111	2014-07-12	cif/ Adding structures of 1517096, 1517097, 1517098 via cif-deposit CGI script.	1517097.cif