Crystallography Open Database

Information card for entry 7246370

Preview

Coordinates	7246370.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-α,α,α',α'-tetraphenyl-9,10-dihydro-9,10-ethanoanthracene-11,12-dimethanol
Formula	C48 H41 N O2
Calculated formula	C48 H41 N O2
SMILES	OC([C@H]1C2c3c(C([C@@H]1C(O)(c1ccccc1)c1ccccc1)c1c2cccc1)cccc3)(c1ccccc1)c1ccccc1.n1c(cccc1)C.OC([C@@H]1C2c3c(C([C@H]1C(O)(c1ccccc1)c1ccccc1)c1c2cccc1)cccc3)(c1ccccc1)c1ccccc1.n1c(cccc1)C
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	18.95 ± 0.004 Å
b	8.983 ± 0.002 Å
c	22.253 ± 0.005 Å
α	90°
β	107.012 ± 0.009°
γ	90°
Cell volume	3622.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0651
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7246370.cif
281291	2023-03-04	cif/ Adding structures of 7246364, 7246365, 7246366, 7246367, 7246368, 7246369, 7246370, 7246371 via cif-deposit CGI script.	7246370.cif