Crystallography Open Database

Information card for entry 7225251

Preview

Coordinates	7225251.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,10-Dimethyl-2,3,6,7-tetra-methoxytriptycene
Formula	C26 H26 O4
Calculated formula	C26 H26 O4
SMILES	c12ccccc1C1(c3c(cc(c(c3)OC)OC)C2(c2cc(c(cc12)OC)OC)C)C
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	8.7138 ± 0.0004 Å
b	14.7312 ± 0.0007 Å
c	15.9961 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2053.34 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7225251.cif
182977	2016-05-17	cif/ Adding structures of 7225245, 7225246, 7225247, 7225248, 7225249, 7225250, 7225251 via cif-deposit CGI script.	7225251.cif