Crystallography Open Database

Information card for entry 4516702

Preview

Coordinates	4516702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 O4 P
Calculated formula	C7 H5 O4 P
SMILES	c12ccccc1C(=O)OP(=O)O2
Title of publication	Hydrolysis Stability of Bidentate Phosphites Utilized as Modifying Ligands in the Rh-Catalyzedn-Regioselective Hydroformylation of Olefins
Authors of publication	Zhang, Baoxin; Jiao, Haijun; Michalik, Dirk; Kloß, Svenja; Deter, Lisa Marie; Selent, Detlef; Spannenberg, Anke; Franke, Robert; Börner, Armin
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	11
Pages of publication	7554
a	4.5729 ± 0.0002 Å
b	14.1363 ± 0.0005 Å
c	11.7191 ± 0.0004 Å
α	90°
β	100.631 ± 0.0008°
γ	90°
Cell volume	744.57 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0491
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
239471 (current)	2019-11-24	cif/ Adding structures of 4516702 via cif-deposit CGI script.	4516702.cif