Crystallography Open Database

Information card for entry 4513773

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Structure parameters

Formula	C29 H23 F6 N4 P
Calculated formula	C29 H23 F6 N4 P
SMILES	c12c(c(c3c([n+]2ccn1C)nc1c(c3)cccc1)c1ccccc1)c1ccccc1.C(#N)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	12.1221 ± 0.0004 Å
b	9.8286 ± 0.0003 Å
c	21.8422 ± 0.0007 Å
α	90°
β	93.81 ± 0.002°
γ	90°
Cell volume	2596.6 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1129
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513773.cif
171799	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.	4513773.cif