Crystallography Open Database

Information card for entry 4508792

Preview

Coordinates	4508792.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-binaphthyl-2,2'-dicarboxylic acid 1,4-dioxane clathrate
Formula	C26 H22 O6
Calculated formula	C26 H22 O6
SMILES	O=C(O)c1ccc2ccccc2c1c1c(ccc2ccccc12)C(=O)O.O1CCOCC1
Title of publication	Growth of Six Different Crystals of the Versatile Host Compound 1,1‘-Binaphthyl-2,2‘-dicarboxylic Acid from Solutions in 1,4-Dioxane
Authors of publication	Izotova, Lidiya; Ibragimov, Bakhtiyar; Ashurov, Jamshid; Talipov, Samat; Weber, Edwin
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	11
Pages of publication	2523
a	10.994 ± 0.005 Å
b	13.215 ± 0.007 Å
c	16.591 ± 0.016 Å
α	99.8 ± 0.06°
β	107.79 ± 0.06°
γ	95.44 ± 0.04°
Cell volume	2234 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1145
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.2023
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
179623 (current)	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 4/50/87.	4508792.cif
96933	2014-01-29	cif/ Adding structures of 4508792 via cif-deposit CGI script.	4508792.cif