Crystallography Open Database

Information card for entry 7703250

Preview

Coordinates	7703250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H52 Br4 Fe2 N16 P
Calculated formula	C88 H52 Br4 Fe2 N16 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	21.5372 ± 0.0004 Å
b	21.5372 ± 0.0004 Å
c	7.6257 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3537.19 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0568
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	7703250.cif