Crystallography Open Database

Information card for entry 1519632

1519631 << 1519632 >> 1519633

Preview

Coordinates	1519632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Mo O3
Calculated formula	C15 H12 Mo O3
SMILES	[Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(Cc1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Aryl-substituted organomolybdenum(ii) complexes as olefin epoxidation catalysts
Authors of publication	Graser, Lilian; Reich, Robert M.; Cokoja, Mirza; Pöthig, Alexander; Kühn, Fritz E.
Journal of publication	Catal. Sci. Technol.
Year of publication	2015
Journal volume	5
Journal issue	10
Pages of publication	4772
a	16.6109 ± 0.0004 Å
b	8.7885 ± 0.0002 Å
c	17.8015 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2598.75 ± 0.11 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	0.0237
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0581
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
171425 (current)	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries.	1519632.cif
170919	2015-12-09	cif/ Updating files of 1519632, 1519633 Original log message: Adding full bibliography for 1519632--1519633.cif.	1519632.cif
136479	2015-05-14	cif/ Adding structures of 1519632, 1519633 via cif-deposit CGI script.	1519632.cif