Crystallography Open Database

Information card for entry 4513776

Preview

Coordinates	4513776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H28 F6 N3 P
Calculated formula	C37 H28 F6 N3 P
SMILES	c12c(c(c3c([n+]2c(cn1C)C(=C\c1ccccc1)\c1ccccc1)nccc3)c1ccccc1)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	19.6256 ± 0.0012 Å
b	13.0146 ± 0.0007 Å
c	25.6519 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6552 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1608
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.2599
Weighted residual factors for all reflections included in the refinement	0.3079
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
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.	4513776.cif