Crystallography Open Database

Information card for entry 7703241

Preview

Coordinates	7703241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H60 Cl4 Fe2 N8 P
Calculated formula	C96 H60 Cl4 Fe2 N8 P
Title of publication	Intermolecular interactions of tetrabenzoporphyrin- and phthalocyanine-based charge-transfer complexes.
Authors of publication	Nishi, Miki; Hayata, Yuki; Hoshino, Norihisa; Hanasaki, Noriaki; Akutagawa, Tomoyuki; Matsuda, Masaki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	48
Pages of publication	17723 - 17728
a	21.8277 ± 0.0004 Å
b	21.8277 ± 0.0004 Å
c	7.6152 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3628.25 ± 0.11 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.204
Weighted residual factors for all reflections included in the refinement	0.2425
Goodness-of-fit parameter for all reflections included in the refinement	1.588
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246606 (current)	2020-01-05	cif/ Adding structures of 7703241, 7703242, 7703243, 7703244, 7703245, 7703246, 7703247, 7703248, 7703249, 7703250 via cif-deposit CGI script.	7703241.cif