Crystallography Open Database

Information card for entry 1505095

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Structure parameters

Formula	C32 H16
Calculated formula	C32 H16
SMILES	c12c3c4c5c(c3ccc1c1c3c6c(c7c(c6ccc3c2cc4)cccc7)cc1)cccc5
Title of publication	Enantiotropic Polymorphism in Di-indenoperylene
Authors of publication	Heinrich, M.A.; Pflaum, J.; Tripathi, A.K.; Frey, W.; Steigerwald, M.L.; Siegrist, T.
Journal of publication	Journal of Physical Chemistry C
Year of publication	2007
Journal volume	111
Journal issue	51
Pages of publication	18878
a	11.5164 ± 0.0006 Å
b	12.9066 ± 0.0007 Å
c	14.8197 ± 0.0007 Å
α	97.872 ± 0.004°
β	98.19 ± 0.004°
γ	114.443 ± 0.005°
Cell volume	1937.4 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	200 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for all reflections	0.073
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	0.437
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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