Crystallography Open Database

Information card for entry 4517173

Preview

Coordinates	4517173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 N2 O2 P Ru
Calculated formula	C33 H29 N2 O2 P Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(O1)C)([n]1c(c3c2cccc3)cccc1)[N]#CC
Title of publication	Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization
Authors of publication	Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	435
a	16.2264 ± 0.0008 Å
b	9.3716 ± 0.0004 Å
c	17.7053 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2692.4 ± 0.2 Å³
Cell temperature	100.1 K
Ambient diffraction temperature	100.1 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	0.016
Residual factor for significantly intense reflections	0.0155
Weighted residual factors for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.0412
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
245067 (current)	2019-12-14	cif/ Adding structures of 4517173 via cif-deposit CGI script.	4517173.cif