Crystallography Open Database

Information card for entry 7246365

Preview

Coordinates	7246365.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-dimethyl 9,10-dihydro-9,10- ethanoanthracene-11,12-dicarboxylate
Formula	C22 H20.333 N0.333 O4
Calculated formula	C21.9998 H20.3331 N0.3333 O4
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	21.2925 ± 0.0013 Å
b	15.5355 ± 0.001 Å
c	11.4506 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3787.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.085
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7246365.cif
281291	2023-03-04	cif/ Adding structures of 7246364, 7246365, 7246366, 7246367, 7246368, 7246369, 7246370, 7246371 via cif-deposit CGI script.	7246365.cif