Crystallography Open Database

Information card for entry 7711796

Preview

Coordinates	7711796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H101 Cl10 Fe2 N9 Ni2
Calculated formula	C82 H99 Cl8 Fe2 N9 Ni2
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	11.611 ± 0.005 Å
b	16.277 ± 0.005 Å
c	25.683 ± 0.005 Å
α	78.362 ± 0.005°
β	80.479 ± 0.005°
γ	69.654 ± 0.005°
Cell volume	4433 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1941
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.222
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7711796.cif
279336	2022-11-17	cif/ Adding structures of 7711795, 7711796 via cif-deposit CGI script.	7711796.cif