Crystallography Open Database

Information card for entry 7206636

7206635 << 7206636 >> 7206637

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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

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