Crystallography Open Database

Information card for entry 7224047

Preview

Coordinates	7224047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Cl4 O2 P3 Re
Calculated formula	C17 H12 Cl4 O2 P3 Re
SMILES	[Re](Cl)([p]1c(Cl)cccc1)([p]1ccccc1Cl)([p]1ccccc1Cl)(C#[O])C#[O]
Title of publication	[Re(CO)3Cl(C5H4ClP)2] and [Re(CO)2Cl(C5H4ClP)3]: Synthesis and Characterization of Two Novel Rhenium(I) Phosphinine Complexes
Authors of publication	Hollering, Manuela; Reithmeier, Richard; Meister, Simon; Herdtweck, Eberhardt; Kühn, Fritz Elmar; Rieger, Bernhard
Journal of publication	RSC Adv.
Year of publication	2016
a	16.1981 ± 0.0006 Å
b	13.2331 ± 0.0005 Å
c	9.8739 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2116.48 ± 0.14 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0471
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7224047.cif
175223	2016-01-28	cif/ Adding structures of 7224046, 7224047 via cif-deposit CGI script.	7224047.cif