Crystallography Open Database

Information card for entry 7037162

Preview

Coordinates	7037162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 O3 P2
Calculated formula	C22 H40 O3 P2
SMILES	P(P(=O)(OCC)OCC)c1c(cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
Title of publication	Synthesis of the first metal-free phosphanylphosphonate and its use in the "phospha-Wittig-Horner" reaction.
Authors of publication	Esfandiarfard, Keyhan; Arkhypchuk, Anna I.; Orthaber, Andreas; Ott, Sascha
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2201 - 2207
a	9.5128 ± 0.0003 Å
b	10.5246 ± 0.0004 Å
c	12.6133 ± 0.0005 Å
α	74.848 ± 0.002°
β	74.761 ± 0.002°
γ	88.062 ± 0.002°
Cell volume	1175.24 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176080 (current)	2016-02-05	cif/ Updating files of 7037161, 7037162 Original log message: Adding full bibliography for 7037161--7037162.cif.	7037162.cif
170244	2015-11-12	cif/ Adding structures of 7037161, 7037162 via cif-deposit CGI script.	7037162.cif