Crystallography Open Database

Information card for entry 7246383

Preview

Coordinates	7246383.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2DMT/p-cresol
Chemical name	(R,R)-(-)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol
Formula	C67 H68 O9
Calculated formula	C67 H68 O9
Title of publication	An investigation of the selectivity behaviour of host compound (R,R)-(−)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol in mixed cresols
Authors of publication	Barton, Benita; Pohl, Pieter L.; Hosten, Eric C.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	12
Pages of publication	1731 - 1739
a	17.3436 ± 0.0012 Å
b	12.0126 ± 0.0008 Å
c	14.0767 ± 0.001 Å
α	90°
β	110.152 ± 0.003°
γ	90°
Cell volume	2753.2 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
282337 (current)	2023-04-04	cif/ Updating files of 7246381, 7246382, 7246383 Original log message: Adding full bibliography for 7246381--7246383.cif.	7246383.cif
281294	2023-03-04	cif/ Adding structures of 7246381, 7246382, 7246383 via cif-deposit CGI script.	7246383.cif