Crystallography Open Database

Information card for entry 7206636

7206635 << 7206636 >> 7206637

Preview

Coordinates	7206636.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trimethoprim+2-aminoterephthalic acid
Chemical name	Trimethoprim+2-aminoterephthalic acid
Formula	C36 H43 N9 O10
Calculated formula	C36 H43 N9 O10
Title of publication	A hydrogen bonded cocrystal with an unusual interweaving between the adjacent triple-helices
Authors of publication	Delori, Amit; Jones, William
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	21
Pages of publication	6315
a	9.1977 ± 0.0001 Å
b	8.2553 ± 0.0001 Å
c	23.7783 ± 0.0004 Å
α	90°
β	96.193 ± 0.001°
γ	90°
Cell volume	1794.94 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.0819
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180397 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/66.	7206636.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206636.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206636.cif
29967	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7206636 via cif-deposit CGI script.	7206636.cif