Crystallography Open Database

Information card for entry 7246369

Preview

Coordinates	7246369.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-dimethyl 9,10-dihydro-9,10- ethanoanthracene-11,12-dicarboxylate
Formula	C46 H43 N O8
Calculated formula	C46 H43 N O8
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	11.2912 ± 0.0006 Å
b	21.2529 ± 0.0013 Å
c	15.8162 ± 0.001 Å
α	90°
β	90.136 ± 0.003°
γ	90°
Cell volume	3795.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	7246369.cif
281291	2023-03-04	cif/ Adding structures of 7246364, 7246365, 7246366, 7246367, 7246368, 7246369, 7246370, 7246371 via cif-deposit CGI script.	7246369.cif