Crystallography Open Database

Information card for entry 7246364

Preview

Coordinates	7246364.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Chemical name	dimethyl trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate pyridine clathrate
Formula	C22.5 H20.5 N0.5 O4
Calculated formula	C20 H18 O4
SMILES	c1cccc2C3[C@H]([C@@H](C(c12)c1ccccc31)C(=O)OC)C(=O)OC.c1cccc2C3[C@@H]([C@H](C(c12)c1ccccc31)C(=O)OC)C(=O)OC
Title of publication	Complementary host behaviour of three anthracenyl-derived roof-shaped compounds in mixed pyridines
Authors of publication	Barton, Benita; Caira, Mino R.; Senekal, Ulrich; Hosten, Eric C.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	12
Pages of publication	1740 - 1754
a	21.0161 ± 0.0011 Å
b	15.2805 ± 0.0006 Å
c	11.3726 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3652.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
282334 (current)	2023-04-04	cif/ Updating files of 7246364, 7246365, 7246366, 7246367, 7246368, 7246369, 7246370, 7246371 Original log message: Adding full bibliography for 7246364--7246371.cif.	7246364.cif
281291	2023-03-04	cif/ Adding structures of 7246364, 7246365, 7246366, 7246367, 7246368, 7246369, 7246370, 7246371 via cif-deposit CGI script.	7246364.cif