Crystallography Open Database

Information card for entry 1542579

Preview

Coordinates	1542579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F3 Mo O3
Calculated formula	C16 H11 F3 Mo O3
SMILES	[Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(Cc1cc(ccc1)C(F)(F)F)(C#[O])(C#[O])C#[O]
Title of publication	Kinetic studies of fluorinated aryl molybdenum(ii) tricarbonyl precursors in epoxidation catalysis
Authors of publication	Reich, Robert M.; Kaposi, Marlene; Pöthig, Alexander; Kühn, Fritz E.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	13
Pages of publication	4970
a	7.2471 ± 0.0004 Å
b	31.8822 ± 0.0018 Å
c	6.7406 ± 0.0003 Å
α	90°
β	104.266 ± 0.003°
γ	90°
Cell volume	1509.41 ± 0.14 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	1542579.cif
185084	2016-08-07	cif/ Updating files of 1542578, 1542579, 1542580, 1542581 Original log message: Adding full bibliography for 1542578--1542581.cif.	1542579.cif
177068	2016-03-01	cif/ Adding structures of 1542578, 1542579, 1542580, 1542581 via cif-deposit CGI script.	1542579.cif