Crystallography Open Database

Information card for entry 4513956

Preview

Coordinates	4513956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 Br O2 P
Calculated formula	C25 H24 Br O2 P
SMILES	[Br-].[P+](c1ccccc1)(c1ccccc1)(c1cc(ccc1O)C)c1ccccc1.O
Title of publication	Tetraarylphosphonium Salt-Catalyzed Carbon Dioxide Fixation at Atmospheric Pressure for the Synthesis of Cyclic Carbonates
Authors of publication	Toda, Yasunori; Komiyama, Yutaka; Kikuchi, Ayaka; Suga, Hiroyuki
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	6906
a	14.349 ± 0.01 Å
b	9.776 ± 0.007 Å
c	16.959 ± 0.013 Å
α	90°
β	108.332 ± 0.009°
γ	90°
Cell volume	2258 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
187877 (current)	2016-11-06	cif/ Updating files of 4513956 Original log message: Adding full bibliography for 4513956.cif.	4513956.cif
186582	2016-09-16	cif/ Adding structures of 4513956 via cif-deposit CGI script.	4513956.cif