Crystallography Open Database

Information card for entry 8106733

Preview

Coordinates	8106733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 O5 P Re
Calculated formula	C27 H24 O5 P Re
SMILES	[Re]1([P](Cc2ccccc2)(c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)C)C)(C#[O])(C#[O])C#[O]
Title of publication	Crystal structure of fac-(acetylacetonato-κ2 O,O′)tricarbonyl(benzyldiphenylphosphine-κP)rhenium(I), C27H24O5PRe
Authors of publication	Manicum, Amanda-Lee; Alexander, Orbett; Schutte-Smith, Marietjie; Visser, Hendrik G.; Roodt, Andreas
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	957 - 959
a	9.0305 ± 0.0017 Å
b	12.084 ± 0.002 Å
c	12.403 ± 0.002 Å
α	89.688 ± 0.006°
β	70.083 ± 0.006°
γ	76.315 ± 0.006°
Cell volume	1232.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0197
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.0421
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
280836 (current)	2023-02-09	cif/ Adding structures of 8106733 via cif-deposit CGI script.	8106733.cif