Crystallography Open Database

Information card for entry 4085812

Preview

Coordinates	4085812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Cr O7 P
Calculated formula	C29 H27 Cr O7 P
SMILES	[C@H]1([C@]2([C@]3([C@H](c4ccccc4)[P@@]([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O1)O[C@]3(C(=C2C)C)C)C)C)c1ccccc1.[C@@H]1([C@@]2([C@@]3([C@@H](c4ccccc4)[P@]([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(O1)O[C@@]3(C(=C2C)C)C)C)C)c1ccccc1
Title of publication	Evidence for Terminal Phosphinidene Oxide Complexes in O,P,C-Cage Complex Formation: Rearrangement of Oxaphosphirane Complexes
Authors of publication	Streubel, Rainer; Murcia-García, Cristina; Schnakenburg, Gregor; Espinosa Ferao, Arturo
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	11
Pages of publication	2676
a	10.5554 ± 0.0005 Å
b	10.8531 ± 0.0005 Å
c	13.7433 ± 0.0004 Å
α	90.525 ± 0.003°
β	109.069 ± 0.002°
γ	100.051 ± 0.002°
Cell volume	1461.47 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
140219 (current)	2015-07-05	cif/ Updating files of 4085810, 4085811, 4085812, 4085813 Original log message: Adding full bibliography for 4085810--4085813.cif.	4085812.cif
136839	2015-05-18	cif/ Adding structures of 4085810, 4085811, 4085812, 4085813 via cif-deposit CGI script.	4085812.cif