Crystallography Open Database

Information card for entry 1556806

Preview

Coordinates	1556806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Rubrene
Formula	C42 H28
Calculated formula	C42 H28
SMILES	c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)c(c1c(c2c2ccccc2)cccc1)c1ccccc1
Title of publication	Quantitative analysis of intermolecular interactions in orthorhombic rubrene.
Authors of publication	Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R V; Mamakhel, Aref H.; Wang, Xiaoping; Hoffmann, Christina M.; Sugimoto, Kunihisa; Overgaard, Jacob; Iversen, Bo Brummerstedt
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	Pt 5
Pages of publication	563 - 574
a	26.7965 ± 0.0005 Å
b	7.1599 ± 0.0001 Å
c	14.1519 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2715.19 ± 0.09 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	2
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.02
Weighted residual factors for all reflections included in the refinement	0.039
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.35312 Å
Diffraction radiation type	Synchrotron,monochromatic
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246059 (current)	2019-12-26	cif/ Adding structures of 1556806, 1556807 via cif-deposit CGI script.	1556806.cif