Crystallography Open Database

Information card for entry 4129871

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Coordinates	4129871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H77 N5 O1.5 Zn
Calculated formula	C69 H77 N5 O1.5 Zn
Title of publication	Triarylporphyrin meso-Oxy Radicals: Remarkable Chemical Stabilities and Oxidation to Oxophlorin π-Cations.
Authors of publication	Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	49
Pages of publication	15584 - 15594
a	13.2483 ± 0.0007 Å
b	14.6134 ± 0.001 Å
c	18.08 ± 0.0018 Å
α	93.09 ± 0.03°
β	104.28 ± 0.04°
γ	116.22 ± 0.02°
Cell volume	2989.3 ± 1.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1104
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.2458
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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