Crystallography Open Database

Information card for entry 4132435

Preview

Coordinates	4132435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Cl Fe N2
Calculated formula	C11 H13 Cl Fe N2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=[NH2+])N)[cH]1[cH]8[cH]7[cH]6[cH]51.[Cl-]
Title of publication	pH-Driven Mechanistic Switching from Electron Transfer to Energy Transfer between [Ru(bpy)<sub>3</sub>]<sup>2+</sup> and Ferrocene Derivatives.
Authors of publication	Drolen, Claire; Conklin, Eric; Hetterich, Stephen J.; Krishnamurthy, Aditi; Andrade, Gabriel A.; Dimeglio, John L.; Martin, Maxwell I.; Tran, Linh K.; Yap, Glenn P. A.; Rosenthal, Joel; Young, Elizabeth R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	32
Pages of publication	10169 - 10178
a	8.943 ± 0.005 Å
b	10.923 ± 0.006 Å
c	11.682 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1141.1 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
242419 (current)	2019-11-26	cif/ Adding structures of 4132435 via cif-deposit CGI script.	4132435.cif