Crystallography Open Database

Information card for entry 4085652

Preview

Coordinates	4085652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 O2 P
Calculated formula	C22 H21 O2 P
Title of publication	Highly Strained Tertiary sp3Scaffolds: Synthesis of Functionalized Cubanes and Exploration of Their Reactivity under Pd(II) Catalysis
Authors of publication	Plunkett, Shane; Flanagan, Keith J.; Twamley, Brendan; Senge, Mathias O.
Journal of publication	Organometallics
Year of publication	2015
Pages of publication	150331140242008
a	6.2163 ± 0.0004 Å
b	33.717 ± 0.002 Å
c	8.7306 ± 0.0006 Å
α	90°
β	102.365 ± 0.0011°
γ	90°
Cell volume	1787.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0706
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178745 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/56.	4085652.cif
134550	2015-04-01	cif/ Adding structures of 4085652 via cif-deposit CGI script.	4085652.cif