Crystallography Open Database

Information card for entry 7248272

Preview

Coordinates	7248272.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Chemical name	trans-alpha, alpha, alpha',alpha'-tetraphenyl-9,10-dihydro-9,10-ethano-anthracene-11,12-dimethanol 1,2-dichlorobenzene clathrate
Formula	C48 H38 Cl2 O2
Calculated formula	C48 H38 Cl2 O2
SMILES	c12ccccc1C1c3ccccc3C2[C@H]([C@@H]1C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1.c1(c(cccc1)Cl)Cl.c12ccccc1C1c3ccccc3C2[C@@H]([C@H]1C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1.c1(c(cccc1)Cl)Cl
Title of publication	Host compounds based on the rigid 9,10-dihydro-9,10-ethanoanthracene framework: selectivity behaviour in mixed isomeric dichlorobenzenes
Authors of publication	Barton, Benita; Caira, Mino R.; Senekal, Ulrich; Hosten, Eric C.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	13
Pages of publication	1862 - 1875
a	12.4249 ± 0.0018 Å
b	11.7971 ± 0.0018 Å
c	24.951 ± 0.004 Å
α	90°
β	95.752 ± 0.003°
γ	90°
Cell volume	3638.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
290884 (current)	2024-04-05	cif/ Updating files of 7248272, 7248273, 7248274 Original log message: Adding full bibliography for 7248272--7248274.cif.	7248272.cif
290290	2024-03-05	cif/ Adding structures of 7248272, 7248273, 7248274 via cif-deposit CGI script.	7248272.cif