Crystallography Open Database

Information card for entry 7225245

Preview

Coordinates	7225245.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,10-Dimethyl-2,3,6,7,14,15-hexa-hydroxytriptycene tetrahydrofuran solvate
Formula	C35.6 H45.2 O9.4
Calculated formula	C34 H42 O9
SMILES	c12cc(c(cc1C1(c3c(cc(c(c3)O)O)C2(c2cc(c(cc12)O)O)C)C)O)O.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Highly porous hydrogen-bond networks from a triptycene-based catechol
Authors of publication	Greatorex, Sam; Halcrow, Malcolm A.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	25
Pages of publication	4695
a	23.519 ± 0.004 Å
b	23.519 ± 0.004 Å
c	10.8159 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	5181.2 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	158
Hermann-Mauguin space group symbol	P 3 c 1
Hall space group symbol	P 3 -2"c
Residual factor for all reflections	0.144
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2474
Weighted residual factors for all reflections included in the refinement	0.2724
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
185207 (current)	2016-08-07	cif/ Updating files of 7225245, 7225246, 7225247, 7225248, 7225249, 7225250, 7225251 Original log message: Adding full bibliography for 7225245--7225251.cif.	7225245.cif
182977	2016-05-17	cif/ Adding structures of 7225245, 7225246, 7225247, 7225248, 7225249, 7225250, 7225251 via cif-deposit CGI script.	7225245.cif