Crystallography Open Database

Information card for entry 7707061

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Coordinates	7707061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72 N6
Calculated formula	C72 H72 N6
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	33.9069 ± 0.0011 Å
b	12.6916 ± 0.0002 Å
c	16.8395 ± 0.0006 Å
α	90°
β	125.738 ± 0.005°
γ	90°
Cell volume	5882 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
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	0.0951
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.219
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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