Crystallography Open Database

Information card for entry 1514663

Preview

Coordinates	1514663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 F2 O
Calculated formula	C15 H10 F2 O
SMILES	C(=O)/C(=C/c1ccc(cc1)F)c1ccc(cc1)F
Title of publication	Rhodium-catalyzed hydroformylation of alkynes employing a self-assembling ligand system
Authors of publication	Agabekov, Vladislav; Seiche, Wolfgang; Breit, Bernhard
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2418
a	6.6609 ± 0.0002 Å
b	9.7886 ± 0.0005 Å
c	18.8033 ± 0.0008 Å
α	90°
β	106.893 ± 0.003°
γ	90°
Cell volume	1173.09 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0536
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
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.	1514663.cif
110216	2014-04-18	cif/ Adding structures of 1514663, 1514664 via cif-deposit CGI script.	1514663.cif