Crystallography Open Database

Information card for entry 1514664

Preview

Coordinates	1514664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O
Calculated formula	C15 H12 O
SMILES	C(=O)/C(=C/c1ccccc1)c1ccccc1
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	5.8262 ± 0.0002 Å
b	21.4617 ± 0.0013 Å
c	9.2279 ± 0.0004 Å
α	90°
β	95.017 ± 0.003°
γ	90°
Cell volume	1149.44 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0703
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1514664.cif
110216	2014-04-18	cif/ Adding structures of 1514663, 1514664 via cif-deposit CGI script.	1514664.cif