Crystallography Open Database

Information card for entry 7711795

Preview

Coordinates	7711795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H206 Cl12 N18 Ni4
Calculated formula	C168 H206 Cl12 N18 Ni4
Title of publication	Control of spin coupling through a redox-active bridge in a dinickel(II) porphyrin dimer: step-wise oxidations enable isolations of a chlorin-porphyrin heterodimer and a dication diradical with a singlet ground state.
Authors of publication	Pandit, Younis Ahmad; Usman, Mohammad; Sarkar, Anindya; Shah, Syed Jehanger; Rath, Sankar Prasad
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	4
Pages of publication	877 - 891
a	13.302 ± 0.005 Å
b	20.676 ± 0.005 Å
c	28.534 ± 0.005 Å
α	90°
β	97.621 ± 0.005°
γ	90°
Cell volume	7778 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1045
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
283281 (current)	2023-05-05	cif/ Updating files of 7711795, 7711796 Original log message: Adding full bibliography for 7711795--7711796.cif.	7711795.cif
279336	2022-11-17	cif/ Adding structures of 7711795, 7711796 via cif-deposit CGI script.	7711795.cif