Crystallography Open Database

Information card for entry 7241404

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Coordinates	7241404.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans communic acid
Chemical name	trans communic acid
Formula	C20 H30 O2
Calculated formula	C20 H30 O2
SMILES	O=C(O)[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2C/C=C(C=C)\C)C)C
Title of publication	Syntheses, spectroscopic, redox, and structural properties of homoleptic Iron(III/II) dithione complexes
Authors of publication	Colston, Kyle J.; Dille, Sara A.; Mogesa, Benjamin; Brant, Jacilynn; Nemykin, Victor N.; Zeller, Matthias; Basu, Partha
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	63
Pages of publication	38294 - 38303
a	11.227 ± 0.0005 Å
b	11.927 ± 0.0005 Å
c	27.9572 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3743.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0538
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258446 (current)	2020-10-17	cif/ Adding structures of 7241403, 7241404 via cif-deposit CGI script.	7241404.cif