Crystallography Open Database

Information card for entry 1562413

Preview

Coordinates	1562413.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 3-(p-tolylsulfonylamino)thiophene-2-carboxylate
Formula	C13 H13 N O4 S2
Calculated formula	C13 H13 N O4 S2
SMILES	s1c(c(NS(=O)(=O)c2ccc(cc2)C)cc1)C(=O)OC
Title of publication	Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.
Authors of publication	Fucci, Rosa; Vande Velde, Christophe M. L.
Journal of publication	Faraday discussions
Year of publication	2021
Journal volume	231
Journal issue	0
Pages of publication	97 - 111
a	12.5382 ± 0.0011 Å
b	7.5215 ± 0.0007 Å
c	15.2868 ± 0.0019 Å
α	90°
β	94.455 ± 0.009°
γ	90°
Cell volume	1437.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0729
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270453 (current)	2021-11-06	cif/ Updating files of 1562413, 1562414, 1562415, 1562416, 1562417, 1562418 Original log message: Adding full bibliography for 1562413--1562418.cif.	1562413.cif
265030	2021-05-07	cif/ Adding structures of 1562413, 1562414, 1562415, 1562416, 1562417, 1562418 via cif-deposit CGI script.	1562413.cif