Crystallography Open Database

Information card for entry 7061625

Preview

Coordinates	7061625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H46 Cl F6 P3 Ru
Calculated formula	C43 H46 Cl F6 P3 Ru
SMILES	[Ru]123456([P](c7ccccc7)(c7ccccc7)CC[P]1(c1ccccc1)c1ccccc1)(Cl)[cH]1[c]2(C)[cH]3[cH]4[c]5([cH]61)C(C)C.[P](F)(F)(F)(F)(F)[F-].c1ccc(C)cc1
Title of publication	Ruthenium(ii)-catalysed direct synthesis of mono-allylation products of 1,3-diketones from cinnamyl alcohols
Authors of publication	Jena, Rajesh K.; Samanta, Mahesh; Sau, Mohan C.; Panda, Sonali; Patra, Braja N.; Bhattacharjee, Manish
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	28
Pages of publication	13558 - 13564
a	10.4015 ± 0.0006 Å
b	12.1513 ± 0.0006 Å
c	31.7163 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4008.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
277117 (current)	2022-08-06	cif/ Updating files of 7061625 Original log message: Adding full bibliography for 7061625.cif.	7061625.cif
276374	2022-06-29	cif/ Adding structures of 7061625 via cif-deposit CGI script.	7061625.cif