Crystallography Open Database

Information card for entry 4503068

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Structure parameters

Common name	ethine methanol cocrystal
Chemical name	ethine methanol cocrystal
Formula	C3 H6 O
Calculated formula	C3 H6 O
SMILES	OC.C#C
Title of publication	Cocrystallization with Acetylene: Molecular Complex with Methanol
Authors of publication	Kirchner, Michael T.; Das, Dinabandhu; Boese, Roland
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	763
a	4.565 ± 0.003 Å
b	7.314 ± 0.005 Å
c	13.165 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	439.6 ± 0.5 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1974
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	0.722
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503068.cif
179561	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30.	4503068.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503068.cif
41324	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503068 via cif-deposit CGI script.	4503068.cif