Crystallography Open Database

Information card for entry 4513777

Preview

Coordinates	4513777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 F6 N3 P
Calculated formula	C27 H24 F6 N3 P
SMILES	c12c(c(c3c([n+]2c(cn1C)/C(=C/c1ccccc1)C)nccc3)C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Switching of “Rollover Pathway” in Rhodium(III)-Catalyzed C‒H Activation of Chelating Molecules
Authors of publication	Ghorai, Debasish; Dutta, Champak; Choudhury, Joyanta
Journal of publication	ACS Catalysis
Year of publication	2015
Pages of publication	709
a	10.4464 ± 0.0002 Å
b	10.5483 ± 0.0002 Å
c	13.2843 ± 0.0003 Å
α	89.215 ± 0.001°
β	69.09 ± 0.001°
γ	66.286 ± 0.001°
Cell volume	1237.45 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0458
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	0.839
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
171799 (current)	2016-01-01	cif/ Adding structures of 4513763, 4513764, 4513765, 4513766, 4513767, 4513768, 4513769, 4513770, 4513771, 4513772, 4513773, 4513774, 4513775, 4513776, 4513777, 4513778 via cif-deposit CGI script.	4513777.cif