Crystallography Open Database

Information card for entry 4029327

Preview

Coordinates	4029327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H20
Calculated formula	C37 H20
SMILES	c12c3ccc4c1c(ccc2ccc3)ccc4c1c2c3c4c(c1)Cc1ccc5Cc6c(c3c(cc6)C2)c5c41
Title of publication	Columnar/herringbone dual crystal packing of pyrenylsumanene and its photophysical properties.
Authors of publication	Shrestha, Binod Babu; Higashibayashi, Shuhei; Sakurai, Hidehiro
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2014
Journal volume	10
Pages of publication	841 - 847
a	8.062 ± 0.0005 Å
b	16.422 ± 0.001 Å
c	16.717 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2213.2 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	2
Space group number	29
Hermann-Mauguin space group symbol	P 21 c a
Hall space group symbol	P -2ac 2a
Residual factor for all reflections	0.1684
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	0.933
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029327.html