Crystallography Open Database

Information card for entry 1505100

Preview

Coordinates	1505100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H16
Calculated formula	C32 H16
SMILES	c1ccc2c(c1)c1ccc3c4c1c2ccc4c1c2c3ccc3c2c(cc1)c1c3cccc1
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	7.1709 ± 0.0008 Å
b	8.5496 ± 0.0009 Å
c	16.7981 ± 0.0018 Å
α	90°
β	92.416 ± 0.011°
γ	90°
Cell volume	1028.95 ± 0.19 Å³
Cell temperature	423 K
Ambient diffraction temperature	423 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.2571
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for all reflections	0.1088
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505100.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1505100.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505100.cif
45340	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505094, 1505095, 1505096, 1505097, 1505098, 1505099, 1505100 via cif-deposit CGI script.	1505100.cif