Crystallography Open Database

Information card for entry 4513774

Preview

Coordinates	4513774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 F6 N3 P
Calculated formula	C21 H24 F6 N3 P
SMILES	n1(c2[n+](c3c1cccc3)c1ncccc1c(c2CCC)CCC)C.[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	8.0991 ± 0.0011 Å
b	11.7222 ± 0.0017 Å
c	22.981 ± 0.003 Å
α	90°
β	109.173 ± 0.006°
γ	90°
Cell volume	2060.8 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	4.872
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.	4513774.cif