Crystallography Open Database

Information card for entry 4327507

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Coordinates	4327507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H43 Br4 I N16
Calculated formula	C74 H43 Br4 I N16
Title of publication	Synthesis and Structural Characterization of Integrally Oxidized, Metal-Free Phthalocyanine Compounds: [H2(pc)][IBr2] and [H2(pc)]2[IBr2]Br.C10H7Br
Authors of publication	Anna S. Gardberg; Syaulan Yang; Brian M. Hoffman; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1778 - 1781
a	8.4724 ± 0.0006 Å
b	13.5794 ± 0.001 Å
c	13.8403 ± 0.001 Å
α	90.854 ± 0.001°
β	103.417 ± 0.001°
γ	97.049 ± 0.001°
Cell volume	1535.61 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0496
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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