Crystallography Open Database

Information card for entry 2103954

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Coordinates	2103954.cif
Original IUCr paper	HTML

Structure parameters

Formula	C80 H112 N8 Ni
Calculated formula	C78 H100 N8 Ni
Title of publication	Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition
Authors of publication	Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	5
Pages of publication	617 - 624
a	27.037 ± 0.007 Å
b	33.449 ± 0.008 Å
c	19.177 ± 0.004 Å
α	90°
β	121.65 ± 0.001°
γ	90°
Cell volume	14763 ± 6 Å³
Cell temperature	328 ± 2 K
Ambient diffraction temperature	328 ± 2 K
Number of distinct elements	4
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	0.285
Residual factor for significantly intense reflections	0.174
Weighted residual factors for significantly intense reflections	0.395
Weighted residual factors for all reflections included in the refinement	0.449
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	0.6874 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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