Crystallography Open Database

Information card for entry 7707063

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Coordinates	7707063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H89 Fe N6 O
Calculated formula	C80 H89 Fe N6 O
Title of publication	Iron hexamesityl-5,15-diazaporphyrin: synthesis, structure and catalytic use for direct oxidation of sp<sup>3</sup> C-H bonds.
Authors of publication	Nishimura, Tsubasa; Sakurai, Takahiro; Shinokubo, Hiroshi; Miyake, Yoshihiro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	18
Pages of publication	6343 - 6348
a	21.0219 ± 0.0006 Å
b	26.3677 ± 0.0006 Å
c	13.5664 ± 0.0004 Å
α	90°
β	95.128 ± 0.002°
γ	90°
Cell volume	7489.7 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.2192
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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