Crystallography Open Database

Information card for entry 4132601

Preview

Coordinates	4132601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 O6 S2
Calculated formula	C34 H32 O6 S2
SMILES	C(=O)(O)C12c3c(C(c4c1cccc4)C1(C(=O)O)c4c(C2c2c1cccc2)cccc4)cccc3.CS(C)=O.CS(C)=O
Title of publication	On-Demand Degradation of Metal-Organic Framework Based on Photocleavable Dianthracene-Based Ligand.
Authors of publication	Collet, Guillaume; Lathion, Timothée; Besnard, Céline; Piguet, Claude; Petoud, Stéphane
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	34
Pages of publication	10820 - 10828
a	10.4209 ± 0.0003 Å
b	7.9301 ± 0.0002 Å
c	18.7758 ± 0.0005 Å
α	90°
β	104.06 ± 0.003°
γ	90°
Cell volume	1505.13 ± 0.07 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 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	0.05
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242548 (current)	2019-11-26	cif/ Adding structures of 4132601 via cif-deposit CGI script.	4132601.cif