Crystallography Open Database

Information card for entry 2312007

2312006 << 2312007 >> 2312008

Preview

Coordinates	2312007.cif
Original IUCr paper	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	Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Authors of publication	Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
Journal of publication	Acta Crystallographica Section A Foundations and Advances
Year of publication	2014
Journal volume	70
Journal issue	6
Pages of publication	679
a	26.8106 ± 0.0003 Å
b	7.1602 ± 0.0001 Å
c	14.2029 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2726.52 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.041
Residual factor for significantly intense reflections	0.022
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.492
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246242 (current)	2019-12-27	cif/ Adding structures of 2312005, 2312006, 2312007, 2312008, 2312009, 2312010, 2312011, 2312012, 2312013, 2312014, 2312015 via cif-deposit CGI script.	2312007.cif