Crystallography Open Database

Information card for entry 7709586

Preview

Coordinates	7709586.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Methyl-4-phenylthieno[2,3-b]pyridine-2,5-dicarboxylic acid
Formula	C16 H11 N O4 S
Calculated formula	C16 H11 N O4 S
SMILES	s1c(cc2c(c(c(nc12)C)C(=O)O)c1ccccc1)C(=O)O
Title of publication	Approaching the isotropic spin-ladder regime: Structure and magnetism of all-pyrazine-bridged copper(II)-based antiferromagnetic ladders
Authors of publication	Monroe, Jeffrey C.; Carvajal, M.Angels; Landee, Christopher P.; Deumal, Mercè; Turnbull, Mark M.; Wikaira, Jan L.; Dawe, Louise N.
Journal of publication	Dalton Transactions
Year of publication	2022
a	13.3208 ± 0.0005 Å
b	12.5015 ± 0.0004 Å
c	8.9448 ± 0.0004 Å
α	90°
β	102.859 ± 0.003°
γ	90°
Cell volume	1452.22 ± 0.1 Å³
Cell temperature	293 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	0.0981
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for all reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections	1.111
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273074 (current)	2022-02-22	cif/ Adding structures of 7709585, 7709586, 7709587 via cif-deposit CGI script.	7709586.cif