Crystallography Open Database

Information card for entry 2311694

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Structure parameters

Chemical name	Benzene:ethane co-crystal
Formula	C20 H24
Calculated formula	C20 H24
SMILES	CC.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.
Authors of publication	Solovyov, Leonid A.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2016
Journal volume	72
Journal issue	Pt 5
Pages of publication	738 - 743
a	15.9791 ± 0.00003 Å
b	15.9791 ± 0.00003 Å
c	5.58227 ± 0.00002 Å
α	90°
β	90°
γ	120°
Cell volume	1234.37 ± 0.006 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	2
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.055
Residual factor R(I) for significantly intense reflections	0.03191
Goodness-of-fit parameter for all reflections	1.19353
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.826 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311694.cif
246086	2019-12-26	cif/ Adding structures of 2311694, 2311695 via cif-deposit CGI script.	2311694.cif