Crystallography Open Database

Information card for entry 7715461

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Coordinates	7715461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H72 Fe N12
Calculated formula	C71 H72 Fe N12
Title of publication	Inducing ring distortions in unsubstituted metallophthalocyanines using axial N-heterocyclic carbenes.
Authors of publication	Kidd, Steven R.; Zhou, Wen; Warren, Jeffrey J.; Leznoff, Daniel B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	15
Pages of publication	6537 - 6546
a	16.3865 ± 0.0015 Å
b	19.1511 ± 0.0016 Å
c	19.305 ± 0.0017 Å
α	90°
β	90.504 ± 0.005°
γ	90°
Cell volume	6058.1 ± 0.9 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.1956
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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