Crystallography Open Database

Information card for entry 7242954

Preview

Coordinates	7242954.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimethyl-trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate 1,4-xylene
Formula	C22.67 H21.33 O4
Calculated formula	C22.6664 H21.333 O4
Title of publication	Comparing the host behaviour of roof-shaped compounds trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid and its dimethyl ester in the presence of mixtures of xylene and ethylbenzene guests
Authors of publication	Barton, Benita; Senekal, Ulrich; Hosten, Eric C.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	25
Pages of publication	4560 - 4572
a	21.1712 ± 0.0015 Å
b	15.3453 ± 0.0008 Å
c	11.4218 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3710.7 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.0714
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
267124 (current)	2021-07-05	cif/ Updating files of 7242953, 7242954 Original log message: Adding full bibliography for 7242953--7242954.cif.	7242954.cif
265770	2021-06-04	cif/ Adding structures of 7242953, 7242954 via cif-deposit CGI script.	7242954.cif