Crystallography Open Database

Information card for entry 7126471

Preview

Coordinates	7126471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 Cl2 Cu2 N2 O3 P2
Calculated formula	C24 H40 Cl2 Cu2 N2 O3 P2
SMILES	[Cu]1234[Cu]5([Cl]1)([Cl]2)[P](Oc1[n]5c2[n]4c(O[P]3(C(C)C)C(C)C)ccc2cc1)(C(C)C)C(C)C.O1CCCC1
Title of publication	Unexpected reactivity of a PONNOP 'expanded pincer' ligand.
Authors of publication	Scheerder, Arthur R.; Lutz, Martin; Broere, Daniël L J
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	59
Pages of publication	8198 - 8201
a	17.8896 ± 0.0005 Å
b	11.8315 ± 0.0003 Å
c	14.1427 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2993.46 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.05
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
254909 (current)	2020-08-06	cif/ Updating files of 7126471, 7126472, 7126473 Original log message: Adding full bibliography for 7126471--7126473.cif.	7126471.cif
251385	2020-05-02	cif/ Adding structures of 7126471, 7126472, 7126473 via cif-deposit CGI script.	7126471.cif